[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 539365
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)F)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H22FN3O/c1-12-15-9-13(20)7-8-16(15)21-17(12)10-23(2)11-18-14-5-3-4-6-19(14)24-22-18/h7-9,21H,3-6,10-11H2,1-2H3
• InChIKey: IXBQWCFFULRVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-(5-fluoro-3-methyl-1H-indol-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.810812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6791282
• LogD (pH = 7.4): 3.8835046
• Log P: 3.9763672
• 摩尔折射率: 93.8684 cm^3
• 极化性: 36.043797 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.92
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4