1-[2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]cyclopentan-1-ol

• ChemBase编号: 710239
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCC1(O)CCCC1
• Canonical SMILES: Cc1nc(NCCC2(O)CCCC2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H25N3O2/c1-14-22-17-13-25-18-7-3-2-6-15(18)12-16(17)19(23-14)21-11-10-20(24)8-4-5-9-20/h2-3,6-7,24H,4-5,8-13H2,1H3,(H,21,22,23)
• InChIKey: HUEMGFWJJZUAAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9206226
• LogD (pH = 7.4): 2.9969807
• Log P: 2.9980476
• 摩尔折射率: 99.5473 cm^3
• 极化性: 37.361683 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.55
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4