1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 766447
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: O1c2c(CC1(C)C)cc(CN1CCC(N(C)C)CCC1)cc2
• Canonical SMILES: CN(C1CCCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C19H30N2O/c1-19(2)13-16-12-15(7-8-18(16)22-19)14-21-10-5-6-17(9-11-21)20(3)4/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3
• InChIKey: PWAYCEPLFBVWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4248443
• LogD (pH = 7.4): -0.0841814
• Log P: 3.0381804
• 摩尔折射率: 93.5262 cm^3
• 极化性: 36.489365 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.23
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3