2-(1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-yl)ethan-1-amine

• ChemBase编号: 411916
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O/c1-14-22-18-13-25-19-7-3-2-6-16(19)11-17(18)20(23-14)24-10-4-5-15(12-24)8-9-21/h2-3,6-7,15H,4-5,8-13,21H2,1H3
• InChIKey: ZVOLVTHTUAEAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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}piperidin-3-yl)ethan-1-amine
• IUPAC传统名: 2-(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}piperidin-3-yl)ethanamine
• 别名: 2-[1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-yl]ethanamine

理论计算性质

JChem

• LogD (pH = 7.4): 0.60754406
• Log P: 3.26414
• 摩尔折射率: 101.1224 cm^3
• 极化性: 38.270996 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0050284686

Provided by Chembridge

• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1