N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 506754
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(CC(=O)NCC2Cc3c(OC2)cccc3)nccc1C
• Canonical SMILES: O=C(Cn1nccc1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-12-6-7-18-19(12)10-16(20)17-9-13-8-14-4-2-3-5-15(14)21-11-13/h2-7,13H,8-11H2,1H3,(H,17,20)
• InChIKey: JMYRRJWKQUDAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.091394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2835209
• LogD (pH = 7.4): 1.2838396
• Log P: 1.2838436
• 摩尔折射率: 91.3866 cm^3
• 极化性: 30.698767 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.85
• LOG S: -2.86
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4