3-ethyl-4-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 841504
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C(C(=O)NCC1)CC)c2)N1CCOCC1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-3-15-17(25)20-6-7-24(15)18(26)13-4-5-16-14(12-13)21-19(22(16)2)23-8-10-27-11-9-23/h4-5,12,15H,3,6-11H2,1-2H3,(H,20,25)
• InChIKey: UAKVDMWBNFZBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-ethyl-4-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]piperazin-2-one
• 别名: 3-ethyl-4-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.69542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0197756
• LogD (pH = 7.4): 1.1671647
• Log P: 1.1694443
• 摩尔折射率: 101.5658 cm^3
• 极化性: 39.24679 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.18
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3