N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 545039
• 分子式: C26H28N2O7
• 平均质量: 480.50972
• 单一同位素质量: 480.18965125
• SMILES: N1(C(=O)CCC1=O)CCOc1ccc(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc1
• Canonical SMILES: O=C1CCC(=O)N1CCOc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C26H28N2O7/c29-24-9-10-25(30)28(24)11-13-33-20-6-3-18(4-7-20)15-27(16-21-2-1-12-32-21)26(31)19-5-8-22-23(14-19)35-17-34-22/h3-8,14,21H,1-2,9-13,15-17H2
• InChIKey: UXZBGAIRCXJTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{4-[2-(2,5-dioxo-1-pyrrolidinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.938542
• LogD (pH = 7.4): 1.9385421
• Log P: 1.9385421
• 摩尔折射率: 125.2363 cm^3
• 极化性: 48.579765 Å^3
• 极化表面积: 94.61 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: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.77
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 9