N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-acetamido-2-ethyl-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 608173
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: n1(c2c(C(=O)NCC3Oc4c(OC3)cccc4)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C27H27N5O4/c1-3-25-31-22-12-19(30-17(2)33)11-21(26(22)32(25)15-18-7-6-10-28-13-18)27(34)29-14-20-16-35-23-8-4-5-9-24(23)36-20/h4-13,20H,3,14-16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: VSARLEXZCNGGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-acetamido-2-ethyl-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-1-(3-pyridinylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.552997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1549768
• LogD (pH = 7.4): 2.4947057
• Log P: 2.5002286
• 摩尔折射率: 134.9432 cm^3
• 极化性: 52.16743 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 3.49
• LOG S: -6.57
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6