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

• ChemBase编号: 839894
• 分子式: C27H28N2O2
• 平均质量: 412.52342
• 单一同位素质量: 412.21507815
• SMILES: C(=O)(N(Cc1cc(OC2Cc3c(C2)cccc3)ccc1)C1CCCC1)c1ncccc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OC1Cc2c(C1)cccc2)c1ccccn1
• InChI: InChI=1S/C27H28N2O2/c30-27(26-14-5-6-15-28-26)29(23-11-3-4-12-23)19-20-8-7-13-24(16-20)31-25-17-21-9-1-2-10-22(21)18-25/h1-2,5-10,13-16,23,25H,3-4,11-12,17-19H2
• InChIKey: KMLVPCVNMPAWMI-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}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}pyridine-2-carboxamide
• 别名: N-cyclopentyl-N-[3-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.473695
• LogD (pH = 7.4): 5.4737096
• Log P: 5.4737096
• 摩尔折射率: 122.2373 cm^3
• 极化性: 47.10147 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.06
• LOG S: -7.62
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6