4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-ol

• ChemBase编号: 669092
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O3/c1-12-19-16-11-24-17-5-3-2-4-13(17)8-15(16)18(20-12)21-6-7-23-10-14(22)9-21/h2-5,14,22H,6-11H2,1H3
• InChIKey: LMWYBHJLKXZGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1,4-oxazepan-6-ol
• 别名: 4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.081312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.202253
• LogD (pH = 7.4): 2.2567422
• Log P: 2.2574835
• 摩尔折射率: 91.3586 cm^3
• 极化性: 34.38731 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -3.27
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 1