N,N,4-trimethyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 426115
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1oncc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1ccno1)C
• InChI: InChI=1S/C18H22N4O4/c1-21(2)18(24)12-4-5-16-15(8-12)22(3)13(11-25-16)9-17(23)19-10-14-6-7-20-26-14/h4-8,13H,9-11H2,1-3H3,(H,19,23)
• InChIKey: NVGITIZCPMTKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(isoxazol-5-ylmethyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.02002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2506001
• LogD (pH = 7.4): 0.25060114
• Log P: 0.2506021
• 摩尔折射率: 96.9578 cm^3
• 极化性: 35.837894 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.14
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5