N'-(3-chloro-2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanediamide

• ChemBase编号: 464760
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: n1c(c(sc1)CCCNC(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)Cl)NCCCc1scnc1C
• InChI: InChI=1S/C17H20ClN3O2S/c1-11-13(18)5-3-6-14(11)21-17(23)9-16(22)19-8-4-7-15-12(2)20-10-24-15/h3,5-6,10H,4,7-9H2,1-2H3,(H,19,22)(H,21,23)
• InChIKey: YXDHHZRKDQLHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanediamide
• 别名: N-(3-chloro-2-methylphenyl)-N'-[3-(4-methyl-1,3-thiazol-5-yl)propyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.105715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0173533
• LogD (pH = 7.4): 3.0176845
• Log P: 3.0176895
• 摩尔折射率: 97.5366 cm^3
• 极化性: 36.59577 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7