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

• ChemBase编号: 862295
• 分子式: C28H27FN4O3
• 平均质量: 486.5373832
• 单一同位素质量: 486.20671896
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H27FN4O3/c1-18(26-20-9-3-4-10-21(20)28(35)32-31-26)27(34)30-14-15-33-16-19-8-2-7-13-24(19)36-25(17-33)22-11-5-6-12-23(22)29/h2-13,18,25H,14-17H2,1H3,(H,30,34)(H,32,35)
• InChIKey: IEQAWYCHGBSWSI-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-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5763834
• LogD (pH = 7.4): 3.8985972
• Log P: 4.027846
• 摩尔折射率: 135.2589 cm^3
• 极化性: 51.242943 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.67
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6