3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 763280
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1[nH]c(c(c1CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-13(2)21-22-17(12)6-7-19(23)20-10-14-8-15-4-5-16(24-3)9-18(15)25-11-14/h4-5,9,14H,6-8,10-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: XNOLHSHMCCUPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.236844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9939284
• LogD (pH = 7.4): 1.9941643
• Log P: 1.9941673
• 摩尔折射率: 97.0752 cm^3
• 极化性: 36.826942 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.61
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6