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

• ChemBase编号: 505899
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1onc(c1)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1onc(c1)C
• InChI: InChI=1S/C19H24N4O4/c1-12-7-15(27-21-12)10-20-18(24)9-14-11-26-17-6-5-13(19(25)22(2)3)8-16(17)23(14)4/h5-8,14H,9-11H2,1-4H3,(H,20,24)
• InChIKey: YZLHYEQUDWGAQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38196623
• LogD (pH = 7.4): 0.38197142
• Log P: 0.38197225
• 摩尔折射率: 101.5493 cm^3
• 极化性: 37.591866 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: -0.69
• LOG S: -2.64
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5