2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

• ChemBase编号: 597240
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12C(NC(=O)CN3N=C(CC3)C)CC(Oc1ccc(c2)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Oc2c1cc(C)cc2)CN1CCC(=N1)C
• InChI: InChI=1S/C18H25N3O2/c1-12-5-6-16-14(9-12)15(10-18(3,4)23-16)19-17(22)11-21-8-7-13(2)20-21/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,19,22)
• InChIKey: DWHQERMEBXJHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC传统名: 2-(3-methyl-4,5-dihydropyrazol-1-yl)-N-(2,2,6-trimethyl-3,4-dihydro-1-benzopyran-4-yl)acetamide
• 别名: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-(2,2,6-trimethyl-3,4-dihydro-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.830655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5395628
• LogD (pH = 7.4): 1.5467782
• Log P: 1.5468711
• 摩尔折射率: 90.0297 cm^3
• 极化性: 34.924885 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3