N-[(3-chlorophenyl)methyl]-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 425016
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(C1CN(CC1)CCOC)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H23ClN2O2/c1-18(11-13-4-3-5-15(17)10-13)16(20)14-6-7-19(12-14)8-9-21-2/h3-5,10,14H,6-9,11-12H2,1-2H3
• InChIKey: OQVXLJYYAAHDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3832297
• LogD (pH = 7.4): 0.11962401
• Log P: 1.8965707
• 摩尔折射率: 85.6915 cm^3
• 极化性: 33.30636 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6