1-[2-(dimethylamino)ethyl]-4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)pyrrolidin-2-one

• ChemBase编号: 721373
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)9-10-22-14-16(12-18(22)24)20(25)23-8-5-11-27-19-15(13-23)6-4-7-17(19)26-3/h4,6-7,16H,5,8-14H2,1-3H3
• InChIKey: KYZZUOQHEALIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8753374
• LogD (pH = 7.4): -1.1200234
• Log P: -0.020661838
• 摩尔折射率: 103.3106 cm^3
• 极化性: 39.964813 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.68
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5