N-cyclopropyl-4-methyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 375117
• 分子式: C24H25NO2S
• 平均质量: 391.5258
• 单一同位素质量: 391.16060005
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C24H25NO2S/c1-18-5-7-21(8-6-18)24(26)25(22-9-10-22)16-20-3-2-4-23(15-20)27-13-11-19-12-14-28-17-19/h2-8,12,14-15,17,22H,9-11,13,16H2,1H3
• InChIKey: CVXDZICFFXTTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-methyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-4-methyl-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.6106024
• LogD (pH = 7.4): 5.6106024
• Log P: 5.6106024
• 摩尔折射率: 114.7314 cm^3
• 极化性: 43.673134 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.31
• LOG S: -6.37
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8