ethyl 4-({4-[3-(1H-indol-3-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 440770
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H34N4O4/c1-2-35-28(34)31-13-11-30(12-14-31)19-21-7-9-26-23(17-21)20-32(15-16-36-26)27(33)10-8-22-18-29-25-6-4-3-5-24(22)25/h3-7,9,17-18,29H,2,8,10-16,19-20H2,1H3
• InChIKey: AERRGBUUDVWFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[3-(1H-indol-3-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[3-(1H-indol-3-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-({4-[3-(1H-indol-3-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Log P: 3.181521
• 摩尔折射率: 139.0117 cm^3
• 极化性: 54.75121 Å^3
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.165247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2064834
• LogD (pH = 7.4): 3.1375494

Provided by Chembridge

• Log P: 3.67
• LOG S: -5.68
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1