N'1-(2-methylpropyl)-N'1-(thiophen-3-ylmethyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 641018
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: C1(C(=O)N(Cc2cscc2)CC(C)C)(CC1)C(=O)N
• Canonical SMILES: CC(CN(C(=O)C1(CC1)C(=O)N)Cc1cscc1)C
• InChI: InChI=1S/C14H20N2O2S/c1-10(2)7-16(8-11-3-6-19-9-11)13(18)14(4-5-14)12(15)17/h3,6,9-10H,4-5,7-8H2,1-2H3,(H2,15,17)
• InChIKey: AABBVBQFEAQHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-(2-methylpropyl)-N'1-(thiophen-3-ylmethyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-(2-methylpropyl)-N'1-(thiophen-3-ylmethyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-isobutyl-N~1~-(3-thienylmethyl)cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 16.03884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8868426
• LogD (pH = 7.4): 1.8868426
• Log P: 1.8868426
• 摩尔折射率: 75.1615 cm^3
• 极化性: 29.105701 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: 1.58
• LOG S: -2.6
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6