1-[2-(dimethylamino)ethyl]-4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)pyrrolidin-2-one

• ChemBase编号: 369882
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N2CCc3c(CC2)ccc(c3)OC)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C1CN(C(=O)C1)CCN(C)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)10-11-23-14-17(13-19(23)24)20(25)22-8-6-15-4-5-18(26-3)12-16(15)7-9-22/h4-5,12,17H,6-11,13-14H2,1-3H3
• InChIKey: GOOSSRQEFTWHEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2775514
• LogD (pH = 7.4): -0.52223724
• Log P: 0.57712436
• 摩尔折射率: 102.0156 cm^3
• 极化性: 39.271355 Å^3
• 极化表面积: 53.09 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: 1.41
• LOG S: -3.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5