1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 779211
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCn1c(=O)c(C)nc2c1cccc2)OC
• InChI: InChI=1S/C19H20N2O4/c1-13-19(22)21(15-8-5-4-7-14(15)20-13)11-12-25-18-16(23-2)9-6-10-17(18)24-3/h4-10H,11-12H2,1-3H3
• InChIKey: BAYXABDFQASIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methylquinoxalin-2-one
• 别名: 1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4217117
• LogD (pH = 7.4): 2.4217281
• Log P: 2.4217284
• 摩尔折射率: 95.5491 cm^3
• 极化性: 36.02691 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 6