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

• ChemBase编号: 717320
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c(c(sc1)CCC(=O)NC(C1CC1)c1nccc(c1)C)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)CCc1scnc1C
• InChI: InChI=1S/C17H21N3OS/c1-11-7-8-18-14(9-11)17(13-3-4-13)20-16(21)6-5-15-12(2)19-10-22-15/h7-10,13,17H,3-6H2,1-2H3,(H,20,21)
• InChIKey: RIELZRCLOHAMCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4128802
• LogD (pH = 7.4): 2.488071
• Log P: 2.4891262
• 摩尔折射率: 87.0855 cm^3
• 极化性: 33.690758 Å^3
• 极化表面积: 54.88 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: 1.59
• LOG S: -1.56
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6