4-[(dimethylamino)methyl]-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}azepan-4-ol

• ChemBase编号: 374342
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(cc(o1)CN1CCC(CN(C)C)(O)CCC1)c1ncccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H26N4O2/c1-21(2)14-18(23)7-5-10-22(11-8-18)13-15-12-17(20-24-15)16-6-3-4-9-19-16/h3-4,6,9,12,23H,5,7-8,10-11,13-14H2,1-2H3
• InChIKey: FWCOGZBAHOCPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.07277
• LogD (pH = 7.4): -2.0043778
• Log P: 1.1782782
• 摩尔折射率: 94.4331 cm^3
• 极化性: 37.736217 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -0.13
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5