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

• ChemBase编号: 744571
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(n(nc1C)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H22N4O3/c1-11-19-12(2)21(20-11)8-7-18-17(22)14-9-13-5-4-6-15(23-3)16(13)24-10-14/h4-6,14H,7-10H2,1-3H3,(H,18,22)
• InChIKey: WCIYFENXDPYLQF-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]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0992182
• LogD (pH = 7.4): 1.1001358
• Log P: 1.1001475
• 摩尔折射率: 100.9314 cm^3
• 极化性: 34.129257 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: 0.49
• LOG S: -2.03
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5