N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 714073
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(cc(n1)C)CNC(=O)C1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H21N3O3/c1-11-6-14(20(2)19-11)9-18-17(21)13-7-12-4-5-15(22-3)8-16(12)23-10-13/h4-6,8,13H,7,9-10H2,1-3H3,(H,18,21)
• InChIKey: ASSYVCFBMCPMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.929789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1406025
• LogD (pH = 7.4): 1.1414397
• Log P: 1.1414504
• 摩尔折射率: 97.6848 cm^3
• 极化性: 33.146072 Å^3
• 极化表面积: 65.38 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: 0.93
• LOG S: -2.29
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4