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

• ChemBase编号: 662097
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N1CCC(CC1)N)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCC(CC1)N
• InChI: InChI=1S/C20H30N4O4/c1-23-16(12-19(25)24-8-5-15(21)6-9-24)13-28-18-4-3-14(11-17(18)23)20(26)22-7-10-27-2/h3-4,11,15-16H,5-10,12-13,21H2,1-2H3,(H,22,26)
• InChIKey: ATJJGZHEVQBIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-aminopiperidin-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-aminopiperidin-1-yl)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(4-aminopiperidin-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: 15.13133
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6120439
• LogD (pH = 7.4): -3.0431082
• Log P: -0.5942153
• 摩尔折射率: 107.451 cm^3
• 极化性: 40.921135 Å^3
• 极化表面积: 97.13 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: -2.26
• LOG S: -1.43
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6