N-[(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 822134
• 分子式: C18H23ClN2O3S
• 平均质量: 382.90482
• 单一同位素质量: 382.11179129
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(c2c(Cl)cccc2)CC1)C)C
• Canonical SMILES: Clc1ccccc1C1CCN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H23ClN2O3S/c1-20(25(2,22)23)12-15-7-8-16(24-15)13-21-10-9-14(11-21)17-5-3-4-6-18(17)19/h3-8,14H,9-13H2,1-2H3
• InChIKey: CJBJYPZDOQUXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7616428
• LogD (pH = 7.4): 0.9981747
• Log P: 2.0668392
• 摩尔折射率: 100.1964 cm^3
• 极化性: 39.43477 Å^3
• 极化表面积: 53.76 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: 2.69
• LOG S: -3.28
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5