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

• ChemBase编号: 387957
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: n1c(csc1C)CNC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2csc(n2)C)CCC(=O)N1
• InChI: InChI=1S/C24H27N3O3S/c1-16-26-18(15-31-16)14-25-22(28)9-11-24(12-10-23(29)27-24)13-17-7-8-21(30-2)20-6-4-3-5-19(17)20/h3-8,15H,9-14H2,1-2H3,(H,25,28)(H,27,29)
• InChIKey: TUGUSBVTRVHFNO-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-[(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-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.918426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.256065
• LogD (pH = 7.4): 2.257047
• Log P: 2.2570596
• 摩尔折射率: 120.0961 cm^3
• 极化性: 47.733135 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.55
• LOG S: -3.64
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7