1-methyl-2-(morpholin-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 705384
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCN1C(=O)NCC1)c2)N1CCOCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c1-22-15-3-2-13(16(25)19-4-6-24-7-5-20-18(24)26)12-14(15)21-17(22)23-8-10-27-11-9-23/h2-3,12H,4-11H2,1H3,(H,19,25)(H,20,26)
• InChIKey: DIHATEVTRVXHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.676091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06169255
• LogD (pH = 7.4): 0.09301732
• Log P: 0.095434286
• 摩尔折射率: 100.7114 cm^3
• 极化性: 38.55905 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.2
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5