N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylacetamide

• ChemBase编号: 650661
• 分子式: C23H27FN4O3
• 平均质量: 426.4838832
• 单一同位素质量: 426.20671896
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)CN1Cc2c(OC(C1)C)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C23H27FN4O3/c1-15-12-28(13-16-4-6-18(30-3)11-21(16)31-15)14-23(29)27(2)9-8-22-25-19-7-5-17(24)10-20(19)26-22/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H,25,26)
• InChIKey: IBIDMDXOSUHESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylacetamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.882208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.191628
• LogD (pH = 7.4): 2.3692887
• Log P: 2.4263554
• 摩尔折射率: 115.443 cm^3
• 极化性: 45.661694 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: 3.71
• LOG S: -3.92
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5