[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(5-fluoro-2-methylphenyl)methyl]amine

• ChemBase编号: 752817
• 分子式: C18H20FN3
• 平均质量: 297.3699032
• 单一同位素质量: 297.16412588
• SMILES: n1c2c([nH]c1CNCc1c(ccc(c1)F)C)c(c(cc2)C)C
• Canonical SMILES: Fc1ccc(c(c1)CNCc1[nH]c2c(n1)ccc(c2C)C)C
• InChI: InChI=1S/C18H20FN3/c1-11-5-7-16-18(13(11)3)22-17(21-16)10-20-9-14-8-15(19)6-4-12(14)2/h4-8,20H,9-10H2,1-3H3,(H,21,22)
• InChIKey: IBXMISZHRFJJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(5-fluoro-2-methylphenyl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(5-fluoro-2-methylphenyl)methyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-(5-fluoro-2-methylbenzyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.0791645
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.321779
• LogD (pH = 7.4): 3.9381175
• Log P: 4.2984586
• 摩尔折射率: 87.4961 cm^3
• 极化性: 34.402565 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.46
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4