N-[4-(dimethylamino)phenyl]-3-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}propanamide

• ChemBase编号: 763839
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c(csc1C)C(NCCC(=O)Nc1ccc(N(C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C)C)CCNC(c1csc(n1)C)C
• InChI: InChI=1S/C17H24N4OS/c1-12(16-11-23-13(2)19-16)18-10-9-17(22)20-14-5-7-15(8-6-14)21(3)4/h5-8,11-12,18H,9-10H2,1-4H3,(H,20,22)
• InChIKey: KKIVOJQFPADNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethylamino)phenyl]-3-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}propanamide
• IUPAC传统名: N-[4-(dimethylamino)phenyl]-3-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}propanamide
• 别名: N-[4-(dimethylamino)phenyl]-3-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.744782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.031342708
• LogD (pH = 7.4): 1.7651461
• Log P: 2.22103
• 摩尔折射率: 96.4167 cm^3
• 极化性: 36.20636 Å^3
• 极化表面积: 57.26 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: 2.13
• LOG S: -3.44
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7