1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 612219
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CCC(O)(CO)CCC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C19H29NO3/c1-2-23-18-12-16-6-3-5-15(16)11-17(18)13-20-9-4-7-19(22,14-21)8-10-20/h11-12,21-22H,2-10,13-14H2,1H3
• InChIKey: BGQSIIXACYEPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.8364315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6177919
• LogD (pH = 7.4): 1.1450223
• Log P: 2.1905537
• 摩尔折射率: 93.2445 cm^3
• 极化性: 36.0908 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.38
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5