N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 647778
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N1CCCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-21-15(12-18(23)22-8-3-4-9-22)13-26-17-6-5-14(11-16(17)21)19(24)20-7-10-25-2/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: ARFWYGGISQYUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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): 0.6004026
• LogD (pH = 7.4): 0.6004044
• Log P: 0.60040444
• 摩尔折射率: 99.6102 cm^3
• 极化性: 37.557343 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: -1.43
• LOG S: -1.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6