N-cyclopropyl-4-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 601643
• 分子式: C24H26N2O2S
• 平均质量: 406.54044
• 单一同位素质量: 406.17149908
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1cc(OCCc2c(ncs2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCCc1scnc1C
• InChI: InChI=1S/C24H26N2O2S/c1-17-6-8-20(9-7-17)24(27)26(21-10-11-21)15-19-4-3-5-22(14-19)28-13-12-23-18(2)25-16-29-23/h3-9,14,16,21H,10-13,15H2,1-2H3
• InChIKey: VADWYDOIGSKHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-4-methyl-N-{3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7515073
• LogD (pH = 7.4): 4.752747
• Log P: 4.752763
• 摩尔折射率: 117.32 cm^3
• 极化性: 44.554775 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.96
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8