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

• ChemBase编号: 683854
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(C(=O)NCc2nc3c(c(n2)C)CCCC3)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N3O2/c1-13-16-7-3-4-8-17(16)23-19(22-13)11-21-20(24)15-10-14-6-2-5-9-18(14)25-12-15/h2,5-6,9,15H,3-4,7-8,10-12H2,1H3,(H,21,24)
• InChIKey: VELHBUKDXBRQAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.008579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8471918
• LogD (pH = 7.4): 2.8473258
• Log P: 2.8473284
• 摩尔折射率: 95.6741 cm^3
• 极化性: 36.738926 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.18
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3