N,1,5,6-tetramethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 577115
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(C)c(n(c1=O)C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-13-10-17(20(25)23(4)14(13)2)19(24)22(3)11-16-12-26-18(21-16)15-8-6-5-7-9-15/h5-10,12H,11H2,1-4H3
• InChIKey: PYWSZCJBARZZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,5,6-tetramethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1,5,6-tetramethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: N,1,5,6-tetramethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4030244
• LogD (pH = 7.4): 2.4031312
• Log P: 2.4031327
• 摩尔折射率: 115.1334 cm^3
• 极化性: 39.83701 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4