7-methoxy-3-[4-(4-methylpiperazin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 518242
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C23H29N3O2/c1-24-13-15-25(16-14-24)21-6-3-19(4-7-21)23(27)26-11-9-18-5-8-22(28-2)17-20(18)10-12-26/h3-8,17H,9-16H2,1-2H3
• InChIKey: KRSSFGMDHOYVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[4-(4-methylpiperazin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-[4-(4-methylpiperazin-1-yl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[4-(4-methylpiperazin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8795427
• LogD (pH = 7.4): 2.6017535
• Log P: 3.1217532
• 摩尔折射率: 114.5489 cm^3
• 极化性: 43.052563 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3