N-(butan-2-yl)-1-(methoxymethyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 657336
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: C1(C(=O)N(Cc2cscc2)C(CC)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N(C(CC)C)Cc1cscc1
• InChI: InChI=1S/C15H23NO2S/c1-4-12(2)16(9-13-5-8-19-10-13)14(17)15(6-7-15)11-18-3/h5,8,10,12H,4,6-7,9,11H2,1-3H3
• InChIKey: VMRMQJRRGFBALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-(methoxymethyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-(sec-butyl)-1-(methoxymethyl)-N-(3-thienylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.91605
• LogD (pH = 7.4): 2.9160502
• Log P: 2.9160502
• 摩尔折射率: 78.0952 cm^3
• 极化性: 30.409079 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.55
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7