3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one

• ChemBase编号: 6306
• 分子式: C27H24N2O3
• 平均质量: 424.49106
• 单一同位素质量: 424.17869264
• SMILES: c12c(c3c(c4c1CCc1c4ccc(c1)OC(C)C)C(=O)N=C3)c1c(n2CCO)cccc1
• Canonical SMILES: OCCn1c2ccccc2c2c1c1CCc3c(c1c1c2C=NC1=O)ccc(c3)OC(C)C
• InChI: InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3
• InChIKey: FGKKIHITEICGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one
• IUPAC传统名: 3-(2-hydroxyethyl)-20-isopropoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one
• 别名: 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one

登记号

• PubChem SID: 162103472
• PubChem CID: 25203955

理论计算性质

JChem

• Acid pKa: 15.462639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.593111
• LogD (pH = 7.4): 4.593111
• Log P: 4.593111
• 摩尔折射率: 126.3277 cm^3
• 极化性: 51.02729 Å^3
• 极化表面积: 63.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.53
• LOG S: -4.86
• 溶解度: 5.79e-03 g/l

详细说明

DrugBank - DB08703

Drug information: experimental