[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 513889
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: O1c2c(CC1(C)C)cc(CN(Cc1oc(cc1)C)C)cc2
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H23NO2/c1-13-5-7-16(20-13)12-19(4)11-14-6-8-17-15(9-14)10-18(2,3)21-17/h5-9H,10-12H2,1-4H3
• InChIKey: VNRAHPWEYWYPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0120891
• LogD (pH = 7.4): 2.7761323
• Log P: 3.4782927
• 摩尔折射率: 85.5837 cm^3
• 极化性: 32.836864 Å^3
• 极化表面积: 25.61 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: 0
• Log P: 4.42
• LOG S: -4.05
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 4