N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 437847
• 分子式: C18H17ClN2O2S
• 平均质量: 360.85778
• 单一同位素质量: 360.06992647
• SMILES: c1(oc(cc1)CNC(=O)CCc1c(ncs1)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN2O2S/c1-12-17(24-11-21-12)7-8-18(22)20-10-15-5-6-16(23-15)13-3-2-4-14(19)9-13/h2-6,9,11H,7-8,10H2,1H3,(H,20,22)
• InChIKey: MOTGAOINRYTLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{[5-(3-chlorophenyl)furan-2-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[5-(3-chlorophenyl)-2-furyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.064677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3505561
• LogD (pH = 7.4): 3.3508844
• Log P: 3.3508894
• 摩尔折射率: 95.2455 cm^3
• 极化性: 37.7093 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.55
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6