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

• ChemBase编号: 409117
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCc1nocc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1ccon1
• InChI: InChI=1S/C19H24N4O5/c1-23-15(10-18(24)21-11-14-5-7-28-22-14)12-27-17-4-3-13(9-16(17)23)19(25)20-6-8-26-2/h3-5,7,9,15H,6,8,10-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: LHSSAFMRBHTQIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14141946
• LogD (pH = 7.4): 0.14142084
• Log P: 0.14142129
• 摩尔折射率: 102.7049 cm^3
• 极化性: 38.401405 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.0
• LOG S: -0.78
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 8