8-methoxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 826730
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H21N3O4/c1-27-17-8-4-5-13-11-14(12-28-19(13)17)20(25)22-10-9-18-23-16-7-3-2-6-15(16)21(26)24-18/h2-8,14H,9-12H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: UQJXSAZGEBFGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.896274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6462057
• LogD (pH = 7.4): 1.6484865
• Log P: 1.6495281
• 摩尔折射率: 105.23 cm^3
• 极化性: 39.320766 Å^3
• 极化表面积: 89.02 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: 2
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5