2-(2-aminoethyl)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]morpholine-4-carboxamide

• ChemBase编号: 324118
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)N1CC(OCC1)CCN)C
• Canonical SMILES: NCCC1OCCN(C1)C(=O)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C18H28N6O3/c1-21(2)14-10-16-15(22(3)18(26)23(16)4)9-13(14)20-17(25)24-7-8-27-12(11-24)5-6-19/h9-10,12H,5-8,11,19H2,1-4H3,(H,20,25)
• InChIKey: VOVPPOCEQDRLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]morpholine-4-carboxamide
• IUPAC传统名: 2-(2-aminoethyl)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]morpholine-4-carboxamide
• 别名: 2-(2-aminoethyl)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.965641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2127593
• LogD (pH = 7.4): -2.533634
• Log P: -0.20078848
• 摩尔折射率: 105.5482 cm^3
• 极化性: 39.020374 Å^3
• 极化表面积: 94.38 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: 2
• Log P: -0.33
• LOG S: -2.97
• 极化表面积: 97.76 Å^2
• 可自由旋转的化学键: 4