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

• ChemBase编号: 430042
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-12-16(13(2)21-20-12)7-5-9-19-18(22)15-10-14-6-3-4-8-17(14)23-11-15/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: PEGBDRAOWFSLSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1847906
• LogD (pH = 7.4): 2.1881921
• Log P: 2.1882355
• 摩尔折射率: 90.6338 cm^3
• 极化性: 34.29809 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.57
• LOG S: -3.68
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5