6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 549099
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: C1(CN(Cc2nccs2)CCOC1)(CN1CCCC1)O
• Canonical SMILES: OC1(COCCN(C1)Cc1nccs1)CN1CCCC1
• InChI: InChI=1S/C14H23N3O2S/c18-14(10-16-4-1-2-5-16)11-17(6-7-19-12-14)9-13-15-3-8-20-13/h3,8,18H,1-2,4-7,9-12H2
• InChIKey: JMVWIZBBFBPKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.28379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3668368
• LogD (pH = 7.4): -2.0101202
• Log P: 0.14597712
• 摩尔折射率: 79.6228 cm^3
• 极化性: 31.289213 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: 0.08
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4