N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 573481
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCC3c4c(CCO3)cccc4)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C27H27N5O3/c1-18(33)31-24-15-20(27(34)29-16-25-22-8-3-2-6-19(22)10-13-35-25)14-23-26(24)32(17-30-23)12-9-21-7-4-5-11-28-21/h2-8,11,14-15,17,25H,9-10,12-13,16H2,1H3,(H,29,34)(H,31,33)
• InChIKey: NRFYUTXHSFCLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0705695
• LogD (pH = 7.4): 2.3922539
• Log P: 2.3976452
• 摩尔折射率: 133.9721 cm^3
• 极化性: 51.42148 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.32
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7