N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 430716
• 分子式: C27H26FN3O3
• 平均质量: 459.5120432
• 单一同位素质量: 459.19581993
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)C1c3c(NC(=O)C1)cccc3)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C27H26FN3O3/c28-22-10-4-2-9-20(22)25-17-31(16-18-7-1-6-12-24(18)34-25)14-13-29-27(33)21-15-26(32)30-23-11-5-3-8-19(21)23/h1-12,21,25H,13-17H2,(H,29,33)(H,30,32)
• InChIKey: DIILJFKYFUYINW-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-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 128.7698 cm^3
• 极化性: 48.884018 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.674662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0756714
• LogD (pH = 7.4): 3.375705
• Log P: 3.4969604

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.23