N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 831818
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(cc([nH]1)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)C(C)(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-20(2,3)17-10-15(21-22-17)11-23(4)19(24)14-9-13-7-6-8-16(25-5)18(13)26-12-14/h6-8,10,14H,9,11-12H2,1-5H3,(H,21,22)
• InChIKey: QKDWBTYYMQOKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-8-methoxy-N-methylchromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0404246
• LogD (pH = 7.4): 3.0409796
• Log P: 3.0409868
• 摩尔折射率: 101.0679 cm^3
• 极化性: 38.73981 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5