N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 700866
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(ncc(c1OC)C)CN(C(=O)CCc1c(ncs1)C)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C17H23N3O2S/c1-11-8-18-14(12(2)17(11)22-5)9-20(4)16(21)7-6-15-13(3)19-10-23-15/h8,10H,6-7,9H2,1-5H3
• InChIKey: LRSMHZZKJVOGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1249144
• LogD (pH = 7.4): 2.0190995
• Log P: 2.0760188
• 摩尔折射率: 91.7993 cm^3
• 极化性: 35.034584 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.03
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6