{4-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]morpholin-3-yl}methanol

• ChemBase编号: 626017
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C(COCC1)CO)c2)N1CCOCC1
• Canonical SMILES: OCC1COCCN1C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H24N4O4/c1-20-16-3-2-13(17(24)22-6-9-26-12-14(22)11-23)10-15(16)19-18(20)21-4-7-25-8-5-21/h2-3,10,14,23H,4-9,11-12H2,1H3
• InChIKey: KSJHXVBHQNWXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3556999
• LogD (pH = 7.4): 0.50383717
• Log P: 0.5061305
• 摩尔折射率: 96.7504 cm^3
• 极化性: 37.52096 Å^3
• 极化表面积: 80.06 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: 5
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.93
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3