N-(2,3-dihydro-1H-inden-2-yl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 864347
• 分子式: C26H25N5O2
• 平均质量: 439.509
• 单一同位素质量: 439.20082507
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NC3Cc4c(C3)cccc4)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H25N5O2/c1-17(32)29-24-15-20(26(33)30-22-12-18-6-2-3-7-19(18)13-22)14-23-25(24)31(16-28-23)11-9-21-8-4-5-10-27-21/h2-8,10,14-16,22H,9,11-13H2,1H3,(H,29,32)(H,30,33)
• InChIKey: YWCRDGUTSAZXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.444823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4063988
• LogD (pH = 7.4): 2.7278938
• Log P: 2.733282
• 摩尔折射率: 127.6836 cm^3
• 极化性: 48.97368 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -6.52
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6