N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 519295
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: n1c(csc1C)CN(C(=O)C(Oc1cc2c(cc1)cccc2)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H20N2O2S/c1-13(19(22)21(3)11-17-12-24-14(2)20-17)23-18-9-8-15-6-4-5-7-16(15)10-18/h4-10,12-13H,11H2,1-3H3
• InChIKey: XGSMNAWXAQYYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.264719
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0790284
• LogD (pH = 7.4): 3.0799985
• Log P: 3.080011
• 摩尔折射率: 94.905 cm^3
• 极化性: 38.046825 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5