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

• ChemBase编号: 629873
• 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)N1C(CCC1)(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCCC1(C)C
• InChI: InChI=1S/C21H31N3O4/c1-21(2)8-5-10-24(21)19(25)13-16-14-28-18-7-6-15(12-17(18)23(16)3)20(26)22-9-11-27-4/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H,22,26)
• InChIKey: VDNDDHCCANEFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(2,2-dimethylpyrrolidin-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: 15.131327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2975541
• LogD (pH = 7.4): 1.297556
• Log P: 1.2975562
• 摩尔折射率: 108.6672 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: -0.4
• LOG S: -3.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6