N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 865154
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c(cc(o1)CN(C(=O)CCc1c(ncs1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)CCc1scnc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-16(24-11-19-12)3-4-17(22)21(2)10-14-9-15(20-23-14)13-5-7-18-8-6-13/h5-9,11H,3-4,10H2,1-2H3
• InChIKey: QLKBBXXQXIYESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4378706
• LogD (pH = 7.4): 1.4429326
• Log P: 1.4429976
• 摩尔折射率: 91.8596 cm^3
• 极化性: 35.91386 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.02
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6