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

• ChemBase编号: 753418
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c([nH]c2c1cccc2)CN1CC(OCC1)CCNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCCC1OCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H28N4O2/c1-19(2,3)18(24)20-9-8-14-12-23(10-11-25-14)13-17-21-15-6-4-5-7-16(15)22-17/h4-7,14H,8-13H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: UHCYOQYCGHGFIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.622903
• LogD (pH = 7.4): 1.9891847
• Log P: 1.9966928
• 摩尔折射率: 97.5443 cm^3
• 极化性: 39.44367 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.75
• LOG S: -3.21
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6