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

• ChemBase编号: 753590
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC(C)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)20-17(22)10-14-11-25-16-6-5-13(9-15(16)21(14)3)18(23)19-7-8-24-4/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: PIVNUTWNTGXVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-{[(propan-2-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[(isopropylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(isopropylamino)-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: 14.893573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7443121
• LogD (pH = 7.4): 0.74431384
• Log P: 0.74431384
• 摩尔折射率: 96.3399 cm^3
• 极化性: 36.441517 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.77
• LOG S: -1.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7