N-cyclopropyl-3-pentanamido-N-(1,3-thiazol-5-ylmethyl)benzamide

• ChemBase编号: 861338
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N(C1CC1)Cc1scnc1)c1cc(NC(=O)CCCC)ccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N(C1CC1)Cc1scnc1
• InChI: InChI=1S/C19H23N3O2S/c1-2-3-7-18(23)21-15-6-4-5-14(10-15)19(24)22(16-8-9-16)12-17-11-20-13-25-17/h4-6,10-11,13,16H,2-3,7-9,12H2,1H3,(H,21,23)
• InChIKey: PVSAULYKSMGKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-pentanamido-N-(1,3-thiazol-5-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-pentanamido-N-(1,3-thiazol-5-ylmethyl)benzamide
• 别名: N-cyclopropyl-3-(pentanoylamino)-N-(1,3-thiazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.826435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0798204
• LogD (pH = 7.4): 3.0798905
• Log P: 3.0798917
• 摩尔折射率: 100.438 cm^3
• 极化性: 37.584347 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8