N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 532506
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(n(nc1C)CCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N4O2/c1-11-18-12(2)20(19-11)8-7-17-16(21)14-9-13-5-3-4-6-15(13)22-10-14/h3-6,14H,7-10H2,1-2H3,(H,17,21)
• InChIKey: TUAZIBUYRWHXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1557865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2953014
• LogD (pH = 7.4): 1.29622
• Log P: 1.2962316
• 摩尔折射率: 94.4682 cm^3
• 极化性: 31.591331 Å^3
• 极化表面积: 69.04 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: 0.67
• LOG S: -1.96
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4