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

• ChemBase编号: 462496
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(cc([nH]1)CN(C(=O)C1Cc2c(OCC1)cccc2)C)C(C)(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)15-9-10-25-17-8-6-5-7-14(17)11-15/h5-8,12,15H,9-11,13H2,1-4H3,(H,21,22)
• InChIKey: UBCULKGZHJRSGF-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-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4867568
• LogD (pH = 7.4): 3.487312
• Log P: 3.4873192
• 摩尔折射率: 99.3597 cm^3
• 极化性: 38.05687 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: 3.19
• LOG S: -4.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4