{[4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 479070
• 分子式: C28H29ClN4O2
• 平均质量: 489.00846
• 单一同位素质量: 488.19790387
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)CCc1ccccn1
• InChI: InChI=1S/C28H29ClN4O2/c1-19-24-16-22(29)7-8-25(24)31-27(19)28(34)33-13-14-35-26-9-6-20(15-21(26)18-33)17-32(2)12-10-23-5-3-4-11-30-23/h3-9,11,15-16,31H,10,12-14,17-18H2,1-2H3
• InChIKey: QPUNFWCRJWQISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: ({4-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 13.393383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4513526
• LogD (pH = 7.4): 3.119727
• Log P: 4.5694265
• 摩尔折射率: 140.0222 cm^3
• 极化性: 54.574326 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6