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

• ChemBase编号: 749658
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)C1Cc2c(OC1)cccc2)C)C
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O2/c1-13-17(14(2)21-20-13)8-6-10-22(3)19(23)16-11-15-7-4-5-9-18(15)24-12-16/h4-5,7,9,16H,6,8,10-12H2,1-3H3,(H,20,21)
• InChIKey: XGXPUYLWANXASV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4084666
• LogD (pH = 7.4): 2.411868
• Log P: 2.4119117
• 摩尔折射率: 95.5305 cm^3
• 极化性: 36.13886 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: 2.88
• LOG S: -4.05
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5