1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 429278
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: O1c2c(CC1(C)C)cc(CN1CC(O)CNCC1)cc2
• Canonical SMILES: OC1CNCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2)8-13-7-12(3-4-15(13)20-16)10-18-6-5-17-9-14(19)11-18/h3-4,7,14,17,19H,5-6,8-11H2,1-2H3
• InChIKey: LTPXIQPFXNFCGD-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]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• 极化性: 31.552814 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.5246725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7370083
• LogD (pH = 7.4): -0.7541796
• Log P: 1.3277482
• 摩尔折射率: 80.1484 cm^3

Provided by Chembridge

• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.69