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

• ChemBase编号: 435745
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCc1ccc(F)cc1)c2)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)CCCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C22H25FN4O2/c1-26-20-9-6-17(15-19(20)25-22(26)27-11-13-29-14-12-27)21(28)24-10-2-3-16-4-7-18(23)8-5-16/h4-9,15H,2-3,10-14H2,1H3,(H,24,28)
• InChIKey: VXPGCMMXHQZHOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5743222
• LogD (pH = 7.4): 3.7292733
• Log P: 3.7316947
• 摩尔折射率: 111.0017 cm^3
• 极化性: 42.472874 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6