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

• ChemBase编号: 343266
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-13-14(2)22-23(15(13)3)8-7-20(24)21-11-16-9-17-5-6-18(25-4)10-19(17)26-12-16/h5-6,10,16H,7-9,11-12H2,1-4H3,(H,21,24)
• InChIKey: QZOVRTUQPCOLTD-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-1-yl)propanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.439047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0052805
• LogD (pH = 7.4): 2.0079427
• Log P: 2.0079768
• 摩尔折射率: 112.1819 cm^3
• 极化性: 38.587105 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: 2.73
• LOG S: -4.14
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6