N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 314237
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: n1c(scc1C)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(NCc1scc(n1)C)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H25N3O2S/c1-16-15-29-22(25-16)14-24-20(27)8-10-23(11-9-21(28)26-23)13-17-6-7-18-4-2-3-5-19(18)12-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,24,27)(H,26,28)
• InChIKey: ISDVHUVMBJIULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.572168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4145825
• LogD (pH = 7.4): 2.4147286
• Log P: 2.4147308
• 摩尔折射率: 113.6329 cm^3
• 极化性: 45.21384 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.84
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7