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

• ChemBase编号: 733127
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N1CCCOCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCOCCC1
• InChI: InChI=1S/C20H29N3O5/c1-22-16(13-19(24)23-7-3-9-27-11-8-23)14-28-18-5-4-15(12-17(18)22)20(25)21-6-10-26-2/h4-5,12,16H,3,6-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: FYWYOUNZZXNPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.131327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.036064375
• LogD (pH = 7.4): 0.036066208
• Log P: 0.036066238
• 摩尔折射率: 106.0091 cm^3
• 极化性: 40.114677 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.84
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6