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

• ChemBase编号: 681365
• 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)N1CCC(CC1)O)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H29N3O5/c1-22-15(12-19(25)23-8-5-16(24)6-9-23)13-28-18-4-3-14(11-17(18)22)20(26)21-7-10-27-2/h3-4,11,15-16,24H,5-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: MIILOIBMAGTNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(4-hydroxypiperidin-1-yl)-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: 14.852812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48733532
• LogD (pH = 7.4): -0.4873335
• Log P: -0.48733345
• 摩尔折射率: 105.7935 cm^3
• 极化性: 40.044777 Å^3
• 极化表面积: 91.34 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: 2
• Log P: -2.39
• LOG S: -1.32
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6