N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 596054
• 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)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H22N4O3/c1-11-19-12(2)21(20-11)7-6-18-17(22)14-8-13-4-5-15(23-3)9-16(13)24-10-14/h4-5,9,14H,6-8,10H2,1-3H3,(H,18,22)
• InChIKey: XDOSZTTXMSZPHP-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]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.012554
• 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: 34.127766 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: 0.46
• LOG S: -2.0
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5