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

• ChemBase编号: 394674
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)CCC)C)Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O2/c1-3-6-15-10-16(20-19-15)11-21(2)18(22)14-9-13-7-4-5-8-17(13)23-12-14/h4-5,7-8,10,14H,3,6,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: HDVHHNLBKMDARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5957334
• LogD (pH = 7.4): 2.5958729
• Log P: 2.5958745
• 摩尔折射率: 90.1858 cm^3
• 极化性: 34.376286 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5