2-(2-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 571049
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)Cn1nc(C)c2c(c1=O)cccc2)C1CCCCC1
• InChI: InChI=1S/C28H33N3O4/c1-19-23-10-6-7-11-24(23)28(33)31(29-19)18-26(32)30-14-15-35-25-13-12-21(16-22(25)17-30)27(34-2)20-8-4-3-5-9-20/h6-7,10-13,16,20,27H,3-5,8-9,14-15,17-18H2,1-2H3
• InChIKey: NVIUODVFLFNWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• 别名: 2-{2-[7-[cyclohexyl(methoxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.545803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.622207
• LogD (pH = 7.4): 3.622207
• Log P: 3.622207
• 摩尔折射率: 134.6823 cm^3
• 极化性: 51.476097 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -5.78
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4