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

• ChemBase编号: 610769
• 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)NC3c4c(CC3)cccc4)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C26H25N5O2/c1-17(32)29-24-15-19(26(33)30-22-10-9-18-6-2-3-8-21(18)22)14-23-25(24)31(16-28-23)13-11-20-7-4-5-12-27-20/h2-8,12,14-16,22H,9-11,13H2,1H3,(H,29,32)(H,30,33)
• InChIKey: RZOPBWSPIQNWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.562804
• LogD (pH = 7.4): 2.8838096
• Log P: 2.8891895
• 摩尔折射率: 127.5296 cm^3
• 极化性: 48.97137 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: 3.48
• LOG S: -6.36
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6