N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-4-acetamidobenzamide

• ChemBase编号: 477568
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: C(=O)(N(Cc1cc(OC2Cc3c(C2)cccc3)ccc1)C1CCCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(C1CCCC1)Cc1cccc(c1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H32N2O3/c1-21(33)31-26-15-13-23(14-16-26)30(34)32(27-10-4-5-11-27)20-22-7-6-12-28(17-22)35-29-18-24-8-2-3-9-25(24)19-29/h2-3,6-9,12-17,27,29H,4-5,10-11,18-20H2,1H3,(H,31,33)
• InChIKey: GQMYHHOUKKCSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-4-acetamidobenzamide
• IUPAC传统名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-4-acetamidobenzamide
• 别名: 4-(acetylamino)-N-cyclopentyl-N-[3-(2,3-dihydro-1H-inden-2-yloxy)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.754448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.543242
• LogD (pH = 7.4): 5.543242
• Log P: 5.5432425
• 摩尔折射率: 139.6292 cm^3
• 极化性: 52.864418 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 5.65
• LOG S: -7.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7