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

• ChemBase编号: 585000
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-11-7-14(18-17-11)9-19(2)16(20)13-8-12-5-3-4-6-15(12)21-10-13/h3-7,13H,8-10H2,1-2H3,(H,17,18)
• InChIKey: ZHEFVBZMIHUYFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.62862
• LogD (pH = 7.4): 1.6287814
• Log P: 1.6287836
• 摩尔折射率: 81.0608 cm^3
• 极化性: 30.696804 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3