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

• ChemBase编号: 676029
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(O)CCC1
• Canonical SMILES: OC1CCCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H23N3O2/c1-13-20-17-12-24-18-7-3-2-5-14(18)11-16(17)19(21-13)22-9-4-6-15(23)8-10-22/h2-3,5,7,15,23H,4,6,8-12H2,1H3
• InChIKey: OVNPGBHDJQTPDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9375088
• LogD (pH = 7.4): 2.9973843
• Log P: 2.998204
• 摩尔折射率: 94.6905 cm^3
• 极化性: 35.52043 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.36
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1