N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(morpholin-4-yl)azetidine-1-carboxamide

• ChemBase编号: 689619
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)Nc2c(CC(=O)N(C)C)cccc2)CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c1-20(2)17(23)11-14-5-3-4-6-16(14)19-18(24)22-12-15(13-22)21-7-9-25-10-8-21/h3-6,15H,7-13H2,1-2H3,(H,19,24)
• InChIKey: ZWKLGZFPPNGGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(morpholin-4-yl)azetidine-1-carboxamide
• IUPAC传统名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-3-(morpholin-4-yl)azetidine-1-carboxamide
• 别名: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-3-morpholin-4-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.020543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.025529543
• LogD (pH = 7.4): 0.28547046
• Log P: 0.2913068
• 摩尔折射率: 97.1091 cm^3
• 极化性: 36.743496 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.03
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4