N-[2-ethyl-1-(pyridin-3-ylmethyl)-7-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 716964
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: n1(c2c(C(=O)N3Cc4c(OCC3)cccc4)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C27H27N5O3/c1-3-25-30-23-14-21(29-18(2)33)13-22(26(23)32(25)16-19-7-6-10-28-15-19)27(34)31-11-12-35-24-9-5-4-8-20(24)17-31/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,29,33)
• InChIKey: XUXRCBBFAFZPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-1-(pyridin-3-ylmethyl)-7-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: N-[7-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-ethyl-1-(pyridin-3-ylmethyl)-1,3-benzodiazol-5-yl]acetamide
• 别名: N-[7-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-2-ethyl-1-(3-pyridinylmethyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.5918865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.406782
• LogD (pH = 7.4): 2.7391837
• Log P: 2.744561
• 摩尔折射率: 134.2301 cm^3
• 极化性: 51.483406 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.59
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4