3-methoxy-5-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 488348
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: COc1cc(sc1C(=O)NCC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C18H28N2O3S/c1-14-12-15(22-2)16(24-14)17(21)19-13-18(6-4-3-5-7-18)20-8-10-23-11-9-20/h12H,3-11,13H2,1-2H3,(H,19,21)
• InChIKey: TUDKTEIZVCHTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.13354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.615089
• LogD (pH = 7.4): 2.8661313
• Log P: 2.9718163
• 摩尔折射率: 96.4399 cm^3
• 极化性: 37.147667 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5