N-benzyl-N-(cyclopropylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 386348
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1CC1)Cc1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccc1)CC1CC1)c1ccccc1OC
• InChI: InChI=1S/C27H32N2O5/c1-33-15-14-29-25(31)17-27(26(29)32,22-10-6-7-11-23(22)34-2)16-24(30)28(19-21-12-13-21)18-20-8-4-3-5-9-20/h3-11,21H,12-19H2,1-2H3
• InChIKey: XDUNBFWGXQSGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclopropylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-benzyl-N-(cyclopropylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-benzyl-N-(cyclopropylmethyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.503405
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.528149
• LogD (pH = 7.4): 2.5281491
• Log P: 2.5281491
• 摩尔折射率: 128.2919 cm^3
• 极化性: 49.948925 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.62
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9