3-[(diethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 708953
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N(CC)CC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N(CC)CC
• InChI: InChI=1S/C19H29N3O4/c1-5-22(6-2)18(23)12-15-13-26-17-8-7-14(11-16(17)21(15)3)19(24)20-9-10-25-4/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: LHVWIGFMCHEBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[(diethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(diethylamino)-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: 15.131327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90822107
• LogD (pH = 7.4): 0.90822285
• Log P: 0.90822285
• 摩尔折射率: 101.5664 cm^3
• 极化性: 38.276142 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.07
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8