N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(pyridin-3-yl)propyl]propanamide

• ChemBase编号: 371754
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: N(C(=O)CCc1c(ncs1)C)(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)CCc1scnc1C)C)c1cccnc1
• InChI: InChI=1S/C16H21N3OS/c1-4-14(13-6-5-9-17-10-13)19(3)16(20)8-7-15-12(2)18-11-21-15/h5-6,9-11,14H,4,7-8H2,1-3H3
• InChIKey: FLFHIBXEMREAIO-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-[1-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(pyridin-3-yl)propyl]propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(1-pyridin-3-ylpropyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9955235
• LogD (pH = 7.4): 2.0635152
• Log P: 2.0644727
• 摩尔折射率: 84.7187 cm^3
• 极化性: 32.65257 Å^3
• 极化表面积: 46.09 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: 1.32
• LOG S: -1.24
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6