3-methoxy-5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 334732
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccncc2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C18H21N3O3S/c1-12-9-15(24-2)17(25-12)18(23)21(10-13-5-7-19-8-6-13)11-14-3-4-16(22)20-14/h5-9,14H,3-4,10-11H2,1-2H3,(H,20,22)/t14-/m0/s1
• InChIKey: UILFBUVNQIBMPF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.755592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3781422
• LogD (pH = 7.4): 1.486123
• Log P: 1.4877427
• 摩尔折射率: 95.754 cm^3
• 极化性: 36.37606 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.05
• LOG S: -1.87
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6