N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase编号: 666353
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(N(CC1CN(CC1)C)CC)c1ccc(CSc2ncccc2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CSc1ccccn1)CC1CCN(C1)C
• InChI: InChI=1S/C21H27N3OS/c1-3-24(15-18-11-13-23(2)14-18)21(25)19-9-7-17(8-10-19)16-26-20-6-4-5-12-22-20/h4-10,12,18H,3,11,13-16H2,1-2H3
• InChIKey: BPOWTLGHZGEOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC传统名: N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• 别名: N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-[(pyridin-2-ylthio)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17762785
• LogD (pH = 7.4): 1.8108172
• Log P: 3.3381386
• 摩尔折射率: 110.825 cm^3
• 极化性: 42.294647 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7