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

• ChemBase编号: 429335
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1cc(F)ccc1)c2)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H21FN4O2/c1-24-18-6-5-15(19(26)22-13-14-3-2-4-16(21)11-14)12-17(18)23-20(24)25-7-9-27-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,22,26)
• InChIKey: GAVWOBGHMJDPJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.79299 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.614095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.842103
• LogD (pH = 7.4): 2.9960623
• Log P: 2.9984648
• 摩尔折射率: 101.6457 cm^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.96