4-(hydroxymethyl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-ol

• ChemBase编号: 362014
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC(O)(CO)CCC2)ccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H25NO3/c1-15-6-7-18(23-15)17-5-2-4-16(12-17)13-20-10-3-8-19(22,14-21)9-11-20/h2,4-7,12,21-22H,3,8-11,13-14H2,1H3
• InChIKey: IDHKUKMSSOGSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[3-(5-methyl-2-furyl)benzyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.836435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2237114
• LogD (pH = 7.4): 0.43568406
• Log P: 1.8907648
• 摩尔折射率: 91.8283 cm^3
• 极化性: 36.686108 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.31
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4