N-{2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide

• ChemBase编号: 356223
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12c(non1)ccc(c2)CN1CC(OCC1)CCNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCCC1OCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H26N4O3/c1-18(2,3)17(23)19-7-6-14-12-22(8-9-24-14)11-13-4-5-15-16(10-13)21-25-20-15/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: WKXANYNIFIGBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide
• 别名: N-{2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.8082075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8530137
• LogD (pH = 7.4): 1.923004
• Log P: 1.9872909
• 摩尔折射率: 95.3836 cm^3
• 极化性: 37.76576 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.61
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6