N-butyl-3-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 669999
• 分子式: C14H23NO2S
• 平均质量: 269.40292
• 单一同位素质量: 269.14494998
• SMILES: c1(c(ccs1)C)CN(C(=O)CCOC)CCCC
• Canonical SMILES: CCCCN(C(=O)CCOC)Cc1sccc1C
• InChI: InChI=1S/C14H23NO2S/c1-4-5-8-15(14(16)6-9-17-3)11-13-12(2)7-10-18-13/h7,10H,4-6,8-9,11H2,1-3H3
• InChIKey: BQILDZRUGJOOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-butyl-3-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: N-butyl-3-methoxy-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.95463
• LogD (pH = 7.4): 2.95463
• Log P: 2.95463
• 摩尔折射率: 75.8294 cm^3
• 极化性: 29.214325 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.74
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8