N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 647693
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(n(nc1C)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-20-13(2)22(21-12)9-5-8-19-18(23)15-10-14-6-4-7-16(24-3)17(14)25-11-15/h4,6-7,15H,5,8-11H2,1-3H3,(H,19,23)
• InChIKey: IPIRBJUWULWGCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.150405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1722524
• LogD (pH = 7.4): 1.173191
• Log P: 1.1732029
• 摩尔折射率: 105.7968 cm^3
• 极化性: 35.964016 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6