N-[cyclohexyl(thiophen-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 515070
• 分子式: C18H24N2OS2
• 平均质量: 348.52596
• 单一同位素质量: 348.1330054
• SMILES: n1c(c(sc1)CCC(=O)NC(c1sccc1)C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cccs1)C1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C18H24N2OS2/c1-13-15(23-12-19-13)9-10-17(21)20-18(16-8-5-11-22-16)14-6-3-2-4-7-14/h5,8,11-12,14,18H,2-4,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: KSAOZBKTXNQCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclohexyl(thiophen-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[cyclohexyl(thiophen-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[cyclohexyl(2-thienyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.818006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2059703
• LogD (pH = 7.4): 4.2062993
• Log P: 4.2063036
• 摩尔折射率: 95.3412 cm^3
• 极化性: 37.008358 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.84
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6