1-(3-chloro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 854741
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1CCOCC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H23ClN2O4/c1-24-16-3-2-14(9-15(16)19)21-11-13(8-17(21)22)18(23)20-10-12-4-6-25-7-5-12/h2-3,9,12-13H,4-8,10-11H2,1H3,(H,20,23)
• InChIKey: MFVTZEQQVDSWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.55096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96557087
• LogD (pH = 7.4): 0.96557087
• Log P: 0.9655709
• 摩尔折射率: 94.2985 cm^3
• 极化性: 36.700047 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.63
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5