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

• ChemBase编号: 441170
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C1(C(=O)N(CCc2c[nH]nc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H21N3O3/c1-20(7-6-12-9-18-19-10-12)17(21)14-8-13-4-3-5-15(22-2)16(13)23-11-14/h3-5,9-10,14H,6-8,11H2,1-2H3,(H,18,19)
• InChIKey: YSKNDQHGEVDZMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4785993
• LogD (pH = 7.4): 1.4787384
• Log P: 1.4787402
• 摩尔折射率: 87.6515 cm^3
• 极化性: 33.306343 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.65
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5