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

• ChemBase编号: 554157
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N1CC(=O)NCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H26N4O5/c1-22-14(10-18(25)23-7-5-20-17(24)11-23)12-28-16-4-3-13(9-15(16)22)19(26)21-6-8-27-2/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,20,24)(H,21,26)
• InChIKey: JZFRNVSYPQNXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(3-oxopiperazin-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-(3-oxopiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.715406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0822029
• LogD (pH = 7.4): -1.0822015
• Log P: -1.0822012
• 摩尔折射率: 102.9037 cm^3
• 极化性: 38.83058 Å^3
• 极化表面积: 100.21 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: -3.99
• LOG S: 0.05
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6