2-[2-(2,4-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 394497
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)Cn2c(=O)c3c(cc2)c(c(cc3)OC)OC)C(C(=O)N(CC1)C)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C19H23N3O5/c1-12-18(24)20(2)9-10-22(12)16(23)11-21-8-7-13-14(19(21)25)5-6-15(26-3)17(13)27-4/h5-8,12H,9-11H2,1-4H3
• InChIKey: FNZISRZVLKYTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[2-(2,4-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[2-(2,4-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.159567
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1334118
• LogD (pH = 7.4): -0.1334118
• Log P: -0.13341178
• 摩尔折射率: 99.1842 cm^3
• 极化性: 37.478016 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4