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

• ChemBase编号: 594059
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1n(c(c(c1C)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC)C)CC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H27N3O3/c1-5-23-14(3)18(13(2)22-23)8-9-21-20(24)16-10-15-6-7-17(25-4)11-19(15)26-12-16/h6-7,11,16H,5,8-10,12H2,1-4H3,(H,21,24)
• InChIKey: IWEPIVNKAPYORZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0641441
• LogD (pH = 7.4): 2.06645
• Log P: 2.0664797
• 摩尔折射率: 112.4606 cm^3
• 极化性: 38.58256 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6