1-(3-chloro-4-methoxyphenyl)-N-(cyclohex-1-en-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 596775
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1=CCCCC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C19H23ClN2O3/c1-25-17-8-7-15(10-16(17)20)22-12-14(9-18(22)23)19(24)21-11-13-5-3-2-4-6-13/h5,7-8,10,14H,2-4,6,9,11-12H2,1H3,(H,21,24)
• InChIKey: MOPKFNZURBZYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-(cyclohex-1-en-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-(cyclohex-1-en-1-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-(1-cyclohexen-1-ylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.499199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3304415
• LogD (pH = 7.4): 2.3304415
• Log P: 2.3304415
• 摩尔折射率: 97.523 cm^3
• 极化性: 37.56203 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5