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

• ChemBase编号: 454480
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(n(nc1)C)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C16H20N4O3/c1-20-14(18-10-19-20)6-7-17-16(21)12-8-11-4-3-5-13(22-2)15(11)23-9-12/h3-5,10,12H,6-9H2,1-2H3,(H,17,21)
• InChIKey: YOXQSQDKJRRHTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71363604
• LogD (pH = 7.4): 0.7137373
• Log P: 0.7137386
• 摩尔折射率: 96.4163 cm^3
• 极化性: 32.370823 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.01
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5