1-(4-{[4-(5-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 486415
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)[nH]c2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H30N4O3/c1-18-3-5-23-21(13-18)15-24(27-23)26(32)30-11-12-33-25-6-4-20(14-22(25)17-30)16-28-7-9-29(10-8-28)19(2)31/h3-6,13-15,27H,7-12,16-17H2,1-2H3
• InChIKey: ARXDUPNFQWZDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(5-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(5-methyl-1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(5-methyl-1H-indol-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 12.579898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.055289
• LogD (pH = 7.4): 2.146072
• Log P: 2.2141104
• 摩尔折射率: 128.9058 cm^3
• 极化性: 50.091496 Å^3
• 极化表面积: 68.88 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: 3.03
• LOG S: -3.81
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 3