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

• ChemBase编号: 530923
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(cc([nH]1)CN(C(=O)C1Cc2c(OC1)cccc2)C)C(C)(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,3)17-10-15(20-21-17)11-22(4)18(23)14-9-13-7-5-6-8-16(13)24-12-14/h5-8,10,14H,9,11-12H2,1-4H3,(H,20,21)
• InChIKey: XBXHYSKRJDNFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1980958
• LogD (pH = 7.4): 3.1986508
• Log P: 3.198658
• 摩尔折射率: 94.6047 cm^3
• 极化性: 36.21531 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4