3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(quinolin-6-ylmethyl)propanamide

• ChemBase编号: 332695
• 分子式: C28H26FN3O2
• 平均质量: 455.5233432
• 单一同位素质量: 455.20090531
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCc1cc3c(nccc3)cc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)cccn2)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H26FN3O2/c29-24-9-3-2-8-23(24)27-19-32(18-22-6-1-4-10-26(22)34-27)15-13-28(33)31-17-20-11-12-25-21(16-20)7-5-14-30-25/h1-12,14,16,27H,13,15,17-19H2,(H,31,33)
• InChIKey: LBIMQOFFIVODLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(quinolin-6-ylmethyl)propanamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinolin-6-ylmethyl)propanamide
• 别名: 3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(6-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.859933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0611343
• LogD (pH = 7.4): 3.8533316
• Log P: 4.5262456
• 摩尔折射率: 129.6309 cm^3
• 极化性: 51.353214 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6