2-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 783815
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H16ClN3O3/c20-15-5-6-17-14(9-15)11-22(7-8-26-17)18(24)12-23-19(25)16-4-2-1-3-13(16)10-21-23/h1-6,9-10H,7-8,11-12H2
• InChIKey: LBNCLOFVIYSILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]phthalazin-1-one
• 别名: 2-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.546203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3312795
• LogD (pH = 7.4): 2.3312795
• Log P: 2.3312795
• 摩尔折射率: 98.686 cm^3
• 极化性: 36.848804 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2