N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 449678
• 分子式: C21H25ClN2O4S
• 平均质量: 436.9522
• 单一同位素质量: 436.12235597
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCc2sc(cc2)Cl)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCc2ccc(s2)Cl)CCC(=O)N1
• InChI: InChI=1S/C21H25ClN2O4S/c1-27-16-5-3-14(11-17(16)28-2)12-21(10-8-20(26)24-21)9-7-19(25)23-13-15-4-6-18(22)29-15/h3-6,11H,7-10,12-13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: RSADRJXEEXGQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.444557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.929504
• LogD (pH = 7.4): 2.9295037
• Log P: 2.9295042
• 摩尔折射率: 111.8368 cm^3
• 极化性: 43.86178 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.32
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7