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

• ChemBase编号: 651401
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-9-8-19-10-14-25(15-11-21(19)16-22)23(26)20-6-4-18(5-7-20)17-24-12-2-3-13-24/h4-9,16H,2-3,10-15,17H2,1H3
• InChIKey: KDPUEMPYTHUQIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2740558
• LogD (pH = 7.4): 1.8276415
• Log P: 3.513784
• 摩尔折射率: 110.1539 cm^3
• 极化性: 41.91691 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4