N,N-dimethyl-2-{4-[3-(2-oxoimidazolidin-1-yl)benzoyl]morpholin-3-yl}acetamide

• ChemBase编号: 363064
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C(CC(=O)N(C)C)COCC1
• Canonical SMILES: O=C(N(C)C)CC1COCCN1C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C18H24N4O4/c1-20(2)16(23)11-15-12-26-9-8-21(15)17(24)13-4-3-5-14(10-13)22-7-6-19-18(22)25/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: UTJFUKZKFUYQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[3-(2-oxoimidazolidin-1-yl)benzoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{4-[3-(2-oxoimidazolidin-1-yl)benzoyl]morpholin-3-yl}acetamide
• 别名: N,N-dimethyl-2-{4-[3-(2-oxo-1-imidazolidinyl)benzoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71170765
• LogD (pH = 7.4): -0.71170753
• Log P: -0.71170753
• 摩尔折射率: 95.6574 cm^3
• 极化性: 36.265446 Å^3
• 极化表面积: 82.19 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: -2.51
• LOG S: -0.99
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4