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

• ChemBase编号: 629385
• 分子式: C19H28N4O5
• 平均质量: 392.44942
• 单一同位素质量: 392.20597002
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC(C(=O)N)(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC(C(=O)N)(C)C
• InChI: InChI=1S/C19H28N4O5/c1-19(2,18(20)26)22-16(24)10-13-11-28-15-6-5-12(9-14(15)23(13)3)17(25)21-7-8-27-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H2,20,26)(H,21,25)(H,22,24)
• InChIKey: JJZNBKRJVAXGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-carbamoyl-1-methylethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(1-carbamoyl-1-methylethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-amino-1,1-dimethyl-2-oxoethyl)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: 12.201639
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3565001
• LogD (pH = 7.4): -0.35650438
• Log P: -0.3564983
• 摩尔折射率: 104.2865 cm^3
• 极化性: 39.543304 Å^3
• 极化表面积: 122.99 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: 5
• 质子供体: 3
• Log P: -2.77
• LOG S: -1.01
• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 8