2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 357925
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(C)cc2)NCCc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-15-3-8-20-18(11-15)13-24(12-16(2)26-20)14-21(25)23-10-9-17-4-6-19(22)7-5-17/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,23,25)
• InChIKey: OSUDAOMGEBARFL-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-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.88567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.262561
• LogD (pH = 7.4): 3.4718623
• Log P: 3.5659957
• 摩尔折射率: 100.9424 cm^3
• 极化性: 38.746582 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5