{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 787269
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: c12OC(Cc2cccc1CN1CC(COCC1)CO)(C)C
• Canonical SMILES: OCC1COCCN(C1)Cc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C17H25NO3/c1-17(2)8-14-4-3-5-15(16(14)21-17)10-18-6-7-20-12-13(9-18)11-19/h3-5,13,19H,6-12H2,1-2H3
• InChIKey: GXYWFZPQIRLKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5335467
• LogD (pH = 7.4): 1.1692107
• Log P: 1.6391948
• 摩尔折射率: 83.3547 cm^3
• 极化性: 32.5577 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.42
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3