1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 336544
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C27H26N4O2/c32-25(18-30-15-16-33-24-11-4-1-7-19(24)17-30)31-14-12-21-20-8-2-3-9-22(20)29-26(21)27(31)23-10-5-6-13-28-23/h1-11,13,27,29H,12,14-18H2
• InChIKey: YNFLOQPXWZNQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4079018
• LogD (pH = 7.4): 3.252839
• Log P: 3.2871928
• 摩尔折射率: 127.3601 cm^3
• 极化性: 50.525333 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.89
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3