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

• ChemBase编号: 336499
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)C(N1CCOCC1)c1cnccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H31FN4O3/c29-24-9-3-2-8-23(24)26-20-32(19-22-6-1-4-10-25(22)36-26)13-12-31-28(34)27(21-7-5-11-30-18-21)33-14-16-35-17-15-33/h1-11,18,26-27H,12-17,19-20H2,(H,31,34)
• InChIKey: APIXSYGITNHSHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.517697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4616015
• LogD (pH = 7.4): 2.8105383
• Log P: 2.9260063
• 摩尔折射率: 135.6922 cm^3
• 极化性: 52.68852 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: 3.71
• LOG S: -3.22
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7