N-methyl-2-(methylsulfanyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 792114
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C(=O)(c1c(SC)cccc1)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CSc1ccccc1C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C20H24N2OS/c1-21(20(23)18-10-6-7-11-19(18)24-2)14-16-12-13-22(15-16)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3
• InChIKey: HKNDVCYLHFZOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: N-methyl-2-(methylthio)-N-[(1-phenyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7234569
• LogD (pH = 7.4): 3.8726933
• Log P: 3.8749704
• 摩尔折射率: 103.7565 cm^3
• 极化性: 39.11785 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5