1-(3-{[7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 345073
• 分子式: C26H24ClN3O3
• 平均质量: 461.94006
• 单一同位素质量: 461.15061932
• SMILES: n1(cc(c2c1cccc2)CN1Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1)C(=O)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(c2c1cccc2)C(=O)C)c1ccc(cn1)Cl
• InChI: InChI=1S/C26H24ClN3O3/c1-17(31)30-16-20(22-5-3-4-6-24(22)30)15-29-9-10-33-26-19(14-29)11-18(12-25(26)32-2)23-8-7-21(27)13-28-23/h3-8,11-13,16H,9-10,14-15H2,1-2H3
• InChIKey: PLNSJJHAQNSIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[7-(5-chloropyridin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}indol-1-yl)ethanone
• 别名: 4-[(1-acetyl-1H-indol-3-yl)methyl]-7-(5-chloro-2-pyridinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.986326
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.594144
• LogD (pH = 7.4): 3.8753977
• Log P: 3.9902673
• 摩尔折射率: 127.9396 cm^3
• 极化性: 52.16105 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 5.15
• LOG S: -4.7
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3