2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 627179
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CN1Cc2c(OC(C1)C)ccc(c2)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CN1CC(C)Oc2c(C1)cc(C)cc2)C
• InChI: InChI=1S/C24H30N4O3/c1-16-5-8-22-18(11-16)14-28(13-17(2)31-22)15-24(29)27(3)10-9-23-25-20-7-6-19(30-4)12-21(20)26-23/h5-8,11-12,17H,9-10,13-15H2,1-4H3,(H,25,26)
• InChIKey: BPNGKMRYZLEJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• 别名: 2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.138752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9542799
• LogD (pH = 7.4): 2.6516008
• Log P: 2.7970748
• 摩尔折射率: 120.2678 cm^3
• 极化性: 47.77404 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 4.07
• LOG S: -4.14
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5