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

• ChemBase编号: 467296
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: N(C(=O)C1CCCCC1)(C1CC1)Cc1cc(OCCc2c(ncs2)C)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCc1scnc1C)C1CCCCC1
• InChI: InChI=1S/C23H30N2O2S/c1-17-22(28-16-24-17)12-13-27-21-9-5-6-18(14-21)15-25(20-10-11-20)23(26)19-7-3-2-4-8-19/h5-6,9,14,16,19-20H,2-4,7-8,10-13,15H2,1H3
• InChIKey: OSNMKZCWKUVUBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4974127
• LogD (pH = 7.4): 4.4986534
• Log P: 4.498669
• 摩尔折射率: 112.8105 cm^3
• 极化性: 43.7365 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: 4.16
• LOG S: -5.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8