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

• ChemBase编号: 491452
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCC(N1CCOCC1)c1ccncc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C28H31FN4O3/c29-24-7-3-2-6-23(24)27-19-32(18-22-5-1-4-8-26(22)36-27)20-28(34)31-17-25(21-9-11-30-12-10-21)33-13-15-35-16-14-33/h1-12,25,27H,13-20H2,(H,31,34)
• InChIKey: KBJGFMWJUZIWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.634427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6691511
• LogD (pH = 7.4): 2.7366507
• Log P: 2.773817
• 摩尔折射率: 135.6171 cm^3
• 极化性: 52.689266 Å^3
• 极化表面积: 66.93 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: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.23
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7