2-[2-(4-benzyl-6-methoxy-3-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 327185
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1CC(=O)N(CC(C1)OC)Cc1ccccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccccc1)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H28N4O4/c1-37-23-17-31(16-21-10-4-2-5-11-21)26(34)19-32(18-23)27(35)20-33-29(36)25-15-9-8-14-24(25)28(30-33)22-12-6-3-7-13-22/h2-15,23H,16-20H2,1H3
• InChIKey: RTYNOZYJUZYCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-benzyl-6-methoxy-3-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(4-benzyl-6-methoxy-3-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-4-phenylphthalazin-1-one
• 别名: 2-[2-(4-benzyl-6-methoxy-3-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-4-phenyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.500067
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7629411
• LogD (pH = 7.4): 2.7629411
• Log P: 2.7629411
• 摩尔折射率: 139.8234 cm^3
• 极化性: 53.11732 Å^3
• 极化表面积: 82.52 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: 0
• Log P: 3.22
• LOG S: -4.34
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5