N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 474527
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(scc1CN(C(=O)CCn1c(=O)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCn1ccccc1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-21(17(23)10-12-22-11-6-5-9-18(22)24)13-16-14-25-19(20-16)15-7-3-2-4-8-15/h2-9,11,14H,10,12-13H2,1H3
• InChIKey: PBYCXTSJXUBNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxopyridin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: N-methyl-3-(2-oxo-1(2H)-pyridinyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0853436
• LogD (pH = 7.4): 2.0854502
• Log P: 2.0854516
• 摩尔折射率: 109.742 cm^3
• 极化性: 37.996212 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6