N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(propan-2-yloxy)propanamide

• ChemBase编号: 454597
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: N(C(=O)C(OC(C)C)C)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)C(OC(C)C)C)C1CC1
• InChI: InChI=1S/C17H25NO2S/c1-12(2)20-13(3)17(19)18(15-7-8-15)11-14-5-9-16(21-4)10-6-14/h5-6,9-10,12-13,15H,7-8,11H2,1-4H3
• InChIKey: OKMPSETZYWZJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(propan-2-yloxy)propanamide
• IUPAC传统名: N-cyclopropyl-2-isopropoxy-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: N-cyclopropyl-2-isopropoxy-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• 摩尔折射率: 88.9567 cm^3
• 极化性: 34.79588 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4033444
• LogD (pH = 7.4): 3.4033444
• Log P: 3.4033444

Provided by Chembridge

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.14