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

• ChemBase编号: 824687
• 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)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H21N3O3/c1-11-7-14(20(2)19-11)9-18-17(21)13-8-12-5-4-6-15(22-3)16(12)23-10-13/h4-7,13H,8-10H2,1-3H3,(H,18,21)
• InChIKey: PMJNTHMWIYXBJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.31
• 极化表面积: 65.38 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.941855
• 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: 33.147575 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4