[7-(1H-1,3-benzodiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 693136
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CN)nc2c([nH]1)cccc2
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N3O/c1-10-6-11-8-12(9-18)21-16(11)13(7-10)17-19-14-4-2-3-5-15(14)20-17/h2-7,12H,8-9,18H2,1H3,(H,19,20)
• InChIKey: SUQVFCYPICCTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(1H-1,3-benzodiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(1H-1,3-benzodiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(1H-benzimidazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• Acid pKa: 11.176306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.108109035
• LogD (pH = 7.4): 1.061276
• Log P: 2.837944
• 摩尔折射率: 92.5041 cm^3
• 极化性: 33.66631 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.26
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2