2,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 411154
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: C1(C(C1)(C)C)C(=O)N(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CC1(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H22N2OS/c1-13-4-5-15(22-13)12-20(11-14-6-8-19-9-7-14)17(21)16-10-18(16,2)3/h4-9,16H,10-12H2,1-3H3
• InChIKey: KAKUSGZOOUAJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4643419
• LogD (pH = 7.4): 3.5723226
• Log P: 3.5739422
• 摩尔折射率: 89.6967 cm^3
• 极化性: 34.640217 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5