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

• ChemBase编号: 742511
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(OC1)cccc2)CCO
• Canonical SMILES: OCCN(C(=O)C1COc2c(C1)cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-17(14(2)21(3)20-13)11-22(8-9-23)19(24)16-10-15-6-4-5-7-18(15)25-12-16/h4-7,16,23H,8-12H2,1-3H3
• InChIKey: OCEJIVDFJCYWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.573553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1101843
• LogD (pH = 7.4): 1.1122297
• Log P: 1.1122558
• 摩尔折射率: 107.6828 cm^3
• 极化性: 36.687504 Å^3

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.16