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

• ChemBase编号: 581325
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(=O)NC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(=O)NC
• InChI: InChI=1S/C18H26N4O5/c1-19-17(24)10-21-16(23)9-13-11-27-15-5-4-12(8-14(15)22(13)2)18(25)20-6-7-26-3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: VGKKSMZEXIKPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.581739
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1343541
• LogD (pH = 7.4): -1.134355
• Log P: -1.1343523
• 摩尔折射率: 99.976 cm^3
• 极化性: 37.714294 Å^3
• 极化表面积: 109.0 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: -3.14
• LOG S: -0.59
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 8