2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 365145
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC1Oc2c(C1)cccc2)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(CC2Cc3c(O2)cccc3)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H32N2O5/c1-29(18-21-15-19-9-3-7-13-23(19)35-21)25(31)16-28(22-12-6-8-14-24(22)34-2)17-26(32)30(27(28)33)20-10-4-5-11-20/h3,6-9,12-14,20-21H,4-5,10-11,15-18H2,1-2H3
• InChIKey: UJHILVABOQTKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.493387
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.168481
• LogD (pH = 7.4): 3.1684813
• Log P: 3.1684813
• 摩尔折射率: 130.639 cm^3
• 极化性: 51.048214 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.42
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6