1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 389885
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: c12c(c(co1)CC(=O)N1CCC(O)(CO)CCC1)c(cc(c2C)C)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C20H27NO4/c1-13-9-14(2)18-16(11-25-19(18)15(13)3)10-17(23)21-7-4-5-20(24,12-22)6-8-21/h9,11,22,24H,4-8,10,12H2,1-3H3
• InChIKey: CTACWXVUAVHVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: 4-(hydroxymethyl)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-4-azepanol

理论计算性质

JChem

• 摩尔折射率: 97.4967 cm^3
• 极化性: 38.282528 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.835817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.01988
• LogD (pH = 7.4): 2.01988
• Log P: 2.01988

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.67