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

• ChemBase编号: 428877
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(c(ncc1)CCCN(Cc1cc2c(OC(C2)(C)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CC(O2)(C)C)CCCc1nccn1C
• InChI: InChI=1S/C19H27N3O/c1-19(2)13-16-12-15(7-8-17(16)23-19)14-21(3)10-5-6-18-20-9-11-22(18)4/h7-9,11-12H,5-6,10,13-14H2,1-4H3
• InChIKey: KRINPVLNRPVNEO-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)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2638719
• LogD (pH = 7.4): 0.84330034
• Log P: 2.9225311
• 摩尔折射率: 94.676 cm^3
• 极化性: 36.394577 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.13
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6