5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 782460
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(C1CN(C(=O)CC1)CCOC)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCc2c(CC1)ccc(c2)OC
• InChI: InChI=1S/C20H28N2O4/c1-25-12-11-22-14-17(4-6-19(22)23)20(24)21-9-7-15-3-5-18(26-2)13-16(15)8-10-21/h3,5,13,17H,4,6-12,14H2,1-2H3
• InChIKey: AQWCGXBITFNKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1-(2-methoxyethyl)piperidin-2-one
• 别名: 1-(2-methoxyethyl)-5-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9560726
• LogD (pH = 7.4): 0.956073
• Log P: 0.956073
• 摩尔折射率: 99.641 cm^3
• 极化性: 38.449642 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5