N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 427283
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2N(C(=O)COc2cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H25N5O3/c1-23-17-13-15(6-7-18(17)28-14-19(23)26)22-20(27)25-11-3-2-5-16(25)8-12-24-10-4-9-21-24/h4,6-7,9-10,13,16H,2-3,5,8,11-12,14H2,1H3,(H,22,27)
• InChIKey: MTRHYINGIYPZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.668401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1697347
• LogD (pH = 7.4): 1.169869
• Log P: 1.1698709
• 摩尔折射率: 116.9441 cm^3
• 极化性: 39.76689 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.21
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4