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

• ChemBase编号: 325137
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: n1c(csc1C)CN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(Cc2csc(n2)C)C)CCC(=O)N1
• InChI: InChI=1S/C25H29N3O3S/c1-17-26-19(16-32-17)15-28(2)24(30)11-13-25(12-10-23(29)27-25)14-18-8-9-22(31-3)21-7-5-4-6-20(18)21/h4-9,16H,10-15H2,1-3H3,(H,27,29)
• InChIKey: UEEOEOXLZMTXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.989029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.479753
• LogD (pH = 7.4): 2.4807231
• Log P: 2.4807355
• 摩尔折射率: 124.9928 cm^3
• 极化性: 49.57456 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.55
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7