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

• ChemBase编号: 600860
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-13-18(14(2)23(3)22-13)7-8-20(24)21-11-15-9-16-5-6-17(25-4)10-19(16)26-12-15/h5-6,10,15H,7-9,11-12H2,1-4H3,(H,21,24)
• InChIKey: QTDSESHMRWXBBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8593559
• LogD (pH = 7.4): 1.8618444
• Log P: 1.8618762
• 摩尔折射率: 112.2653 cm^3
• 极化性: 38.582882 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6