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

• ChemBase编号: 341834
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N3O2/c1-14-17-7-3-4-8-18(17)24-20(23-14)10-11-22-21(25)16-12-15-6-2-5-9-19(15)26-13-16/h2,5-6,9,16H,3-4,7-8,10-13H2,1H3,(H,22,25)
• InChIKey: XACMMVBCTJQZGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0377665
• LogD (pH = 7.4): 3.0381045
• Log P: 3.0381088
• 摩尔折射率: 100.3735 cm^3
• 极化性: 38.580692 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.43
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4