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

• ChemBase编号: 558487
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: n1c(oc(c1CN1CCC(CN(C)C)(O)CCC1)C)c1sccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1nc(oc1C)c1cccs1)C
• InChI: InChI=1S/C18H27N3O2S/c1-14-15(19-17(23-14)16-6-4-11-24-16)12-21-9-5-7-18(22,8-10-21)13-20(2)3/h4,6,11,22H,5,7-10,12-13H2,1-3H3
• InChIKey: JWYJBNIJBZZPJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9859054
• LogD (pH = 7.4): -0.9254997
• Log P: 1.7173209
• 摩尔折射率: 108.2067 cm^3
• 极化性: 38.37942 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.06
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5