1-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]cyclopentane-1-carboxamide

• ChemBase编号: 568971
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: C1(C(=O)N)(NC(=O)CCc2c(ncs2)C)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C13H19N3O2S/c1-9-10(19-8-15-9)4-5-11(17)16-13(12(14)18)6-2-3-7-13/h8H,2-7H2,1H3,(H2,14,18)(H,16,17)
• InChIKey: KASGLVFSCUKONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]cyclopentane-1-carboxamide
• 别名: 1-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.185359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64845484
• LogD (pH = 7.4): 0.6487778
• Log P: 0.6487883
• 摩尔折射率: 72.7833 cm^3
• 极化性: 28.185484 Å^3
• 极化表面积: 85.08 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: 3
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.07
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 5