N'1-(2-methylpropyl)-N'1-[(3-methylthiophen-2-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 346272
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C1(C(=O)N(Cc2c(ccs2)C)CC(C)C)(CC1)C(=O)N
• Canonical SMILES: CC(CN(C(=O)C1(CC1)C(=O)N)Cc1sccc1C)C
• InChI: InChI=1S/C15H22N2O2S/c1-10(2)8-17(9-12-11(3)4-7-20-12)14(19)15(5-6-15)13(16)18/h4,7,10H,5-6,8-9H2,1-3H3,(H2,16,18)
• InChIKey: CBKQKQMLNTXJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-(2-methylpropyl)-N'1-[(3-methylthiophen-2-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-(2-methylpropyl)-N'1-[(3-methylthiophen-2-yl)methyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-isobutyl-N~1~-[(3-methyl-2-thienyl)methyl]cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 16.162931
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5327034
• LogD (pH = 7.4): 2.5327034
• Log P: 2.5327034
• 摩尔折射率: 79.9868 cm^3
• 极化性: 30.8615 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.08
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6