8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 756491
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(C(=O)NCc2nc3c(c(n2)C)CCCC3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N3O3/c1-13-16-7-3-4-8-17(16)24-19(23-13)11-22-21(25)15-10-14-6-5-9-18(26-2)20(14)27-12-15/h5-6,9,15H,3-4,7-8,10-12H2,1-2H3,(H,22,25)
• InChIKey: STWPIWQXLDUHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.889585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6511078
• LogD (pH = 7.4): 2.6512413
• Log P: 2.6512444
• 摩尔折射率: 102.1373 cm^3
• 极化性: 39.26617 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 2.77
• LOG S: -4.25
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4