N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 340549
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1ccc(cc1)N1CCCC1=O)CC1CCCO1
• InChI: InChI=1S/C29H32N2O6/c1-34-26-13-8-21(17-27(26)37-20-25-6-4-16-36-25)18-30(19-24-5-3-15-35-24)29(33)22-9-11-23(12-10-22)31-14-2-7-28(31)32/h4,6,8-13,16-17,24H,2-3,5,7,14-15,18-20H2,1H3
• InChIKey: MZEZAKCIAHSZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-4-(2-oxo-1-pyrrolidinyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.212457
• LogD (pH = 7.4): 3.212457
• Log P: 3.212457
• 摩尔折射率: 138.6012 cm^3
• 极化性: 53.10951 Å^3
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.95
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 9