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

• ChemBase编号: 523773
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N3O2/c1-11-15(12(2)20-19-11)7-8-18-17(21)14-9-13-5-3-4-6-16(13)22-10-14/h3-6,14H,7-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: HKPMWIJGDPQYJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7402737
• LogD (pH = 7.4): 1.7436241
• Log P: 1.743667
• 摩尔折射率: 86.0328 cm^3
• 极化性: 32.457806 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.19
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4