2-(2H-1,3-benzodioxol-5-yl)-N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 844280
• 分子式: C30H31NO4
• 平均质量: 469.57144
• 单一同位素质量: 469.22530848
• SMILES: C(=O)(N(Cc1cc(OC2Cc3c(C2)cccc3)ccc1)C1CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OC1Cc2c(C1)cccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H31NO4/c32-30(16-21-12-13-28-29(15-21)34-20-33-28)31(25-9-3-4-10-25)19-22-6-5-11-26(14-22)35-27-17-23-7-1-2-8-24(23)18-27/h1-2,5-8,11-15,25,27H,3-4,9-10,16-20H2
• InChIKey: BZQAVVABMHBYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-cyclopentyl-N-[3-(2,3-dihydro-1H-inden-2-yloxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.908931
• LogD (pH = 7.4): 5.908931
• Log P: 5.908931
• 摩尔折射率: 134.5845 cm^3
• 极化性: 52.50311 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.47
• LOG S: -7.24
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7