1-(2-methoxyethyl)-6-oxo-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 769265
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H24N4O4/c1-27-11-10-23-12-13(6-7-17(23)24)18(25)20-9-8-16-21-15-5-3-2-4-14(15)19(26)22-16/h2-5,13H,6-12H2,1H3,(H,20,25)(H,21,22,26)
• InChIKey: RBQQIQHXQSJVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.8962755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.454495
• LogD (pH = 7.4): -0.45221397
• Log P: -0.45117238
• 摩尔折射率: 101.1341 cm^3
• 极化性: 37.68315 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.69
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7