N-cyclopropyl-2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propanamide

• ChemBase编号: 547946
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(NC1CC1)C(N1CCc2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(C(=O)NC1CC1)C
• InChI: InChI=1S/C17H24N2O2/c1-12(17(20)18-15-4-5-15)19-9-7-13-3-6-16(21-2)11-14(13)8-10-19/h3,6,11-12,15H,4-5,7-10H2,1-2H3,(H,18,20)
• InChIKey: JEEMTAKLOBNSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
• 别名: N-cyclopropyl-2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.295351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30010587
• LogD (pH = 7.4): 1.4391197
• Log P: 2.0145667
• 摩尔折射率: 83.6371 cm^3
• 极化性: 32.380356 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.78
• LOG S: -3.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4