N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 556567
• 分子式: C33H36N2O5
• 平均质量: 540.64934
• 单一同位素质量: 540.26242226
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(c(OC3Cc4c(C3)cccc4)cc2)OC)CC2OCCC2)ccc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1cccc(c1)N1CCCC1=O)CC1CCCO1
• InChI: InChI=1S/C33H36N2O5/c1-38-31-17-23(13-14-30(31)40-29-19-24-7-2-3-8-25(24)20-29)21-34(22-28-11-6-16-39-28)33(37)26-9-4-10-27(18-26)35-15-5-12-32(35)36/h2-4,7-10,13-14,17-18,28-29H,5-6,11-12,15-16,19-22H2,1H3
• InChIKey: LOLVCXLNESUYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-3-(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): 4.540527
• LogD (pH = 7.4): 4.5405273
• Log P: 4.5405273
• 摩尔折射率: 153.9451 cm^3
• 极化性: 59.02406 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.38
• LOG S: -6.96
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8