N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 566856
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc2c(OCCC2)cc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H21N3O3/c1-20-15(7-8-18-20)14(11-22-2)19-17(21)13-5-6-16-12(10-13)4-3-9-23-16/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,21)
• InChIKey: YOUWJAIYJBGGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]chromane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.172947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4593731
• LogD (pH = 7.4): 1.4594727
• Log P: 1.459474
• 摩尔折射率: 98.5141 cm^3
• 极化性: 32.952003 Å^3
• 极化表面积: 65.38 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: 1.43
• LOG S: -2.72
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5