3-({[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]formamido}methyl)benzoic acid

• ChemBase编号: 655238
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1cc(C(=O)O)ccc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H22N4O4/c1-24-18-6-5-15(12-17(18)23-21(24)25-7-9-29-10-8-25)19(26)22-13-14-3-2-4-16(11-14)20(27)28/h2-6,11-12H,7-10,13H2,1H3,(H,22,26)(H,27,28)
• InChIKey: YYGAJGNLXOBIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]formamido}methyl)benzoic acid
• IUPAC传统名: 3-({[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazol-5-yl]formamido}methyl)benzoic acid
• 别名: 3-[({[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9994135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9864988
• LogD (pH = 7.4): -0.56060654
• Log P: 1.2416942
• 摩尔折射率: 108.6855 cm^3
• 极化性: 41.468964 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.83
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5