1-(dimethylamino)-2-{4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase编号: 346913
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(cn(c2c1cccc2)C)CN1Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cn(c2c1cccc2)C)(O)C)C
• InChI: InChI=1S/C24H31N3O2/c1-24(28,17-25(2)3)20-9-10-23-18(13-20)15-27(11-12-29-23)16-19-14-26(4)22-8-6-5-7-21(19)22/h5-10,13-14,28H,11-12,15-17H2,1-4H3
• InChIKey: DRQLKKFQEOFQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(1-methylindol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-{4-[(1-methyl-1H-indol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 13.937553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.164803
• LogD (pH = 7.4): 1.248022
• Log P: 3.2239962
• 摩尔折射率: 118.8341 cm^3
• 极化性: 47.12292 Å^3
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.45
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 4