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

• ChemBase编号: 752975
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N1CCC(CC1)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H31N3O4/c1-15-6-9-24(10-7-15)20(25)13-17-14-28-19-5-4-16(12-18(19)23(17)2)21(26)22-8-11-27-3/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: LGQPVFRRHZBHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-[2-(4-methylpiperidin-1-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3319904
• LogD (pH = 7.4): 1.3319921
• Log P: 1.3319921
• 摩尔折射率: 108.7598 cm^3
• 极化性: 41.227177 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.02
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6