3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 769897
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(nn(c1C)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2)C)C(=O)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H27N3O4/c1-13-20(15(3)25)14(2)24(23-13)9-8-19(26)22-11-16-10-17-6-5-7-18(27-4)21(17)28-12-16/h5-7,16H,8-12H2,1-4H3,(H,22,26)
• InChIKey: ROGLIHGLDGZVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.985719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0515738
• LogD (pH = 7.4): 1.052195
• Log P: 1.0522028
• 摩尔折射率: 117.5435 cm^3
• 极化性: 40.58367 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.85
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7