N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 552467
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1n(c(c(c1C)CCNC(=O)C1Oc2c(N(C1)C)cccc2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CN(C)c2c(O1)cccc2)C
• InChI: InChI=1S/C19H26N4O2/c1-5-23-14(3)15(13(2)21-23)10-11-20-19(24)18-12-22(4)16-8-6-7-9-17(16)25-18/h6-9,18H,5,10-12H2,1-4H3,(H,20,24)
• InChIKey: HWFNXMWGCLBIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.522423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9851501
• LogD (pH = 7.4): 1.9874706
• Log P: 1.9875003
• 摩尔折射率: 110.2904 cm^3
• 极化性: 37.204025 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5