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

• ChemBase编号: 752237
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N3O3/c1-13-17-5-3-4-6-18(17)24-20(23-13)11-22-21(25)15-9-14-7-8-16(26-2)10-19(14)27-12-15/h7-8,10,15H,3-6,9,11-12H2,1-2H3,(H,22,25)
• InChIKey: USWASZUDFJDJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.879401
• 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: 39.264656 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: 2.75
• LOG S: -4.23
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4