6-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 738558
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(scc1)CN(CC1(O)CNCCOC1)Cc1ccccc1
• Canonical SMILES: OC1(CNCCOC1)CN(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O2S/c21-17(12-18-6-8-22-14-17)13-20(11-16-19-7-9-23-16)10-15-4-2-1-3-5-15/h1-5,7,9,18,21H,6,8,10-14H2
• InChIKey: LYHCLAKVTNJVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.291188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3879402
• LogD (pH = 7.4): -0.72172225
• Log P: 1.0816048
• 摩尔折射率: 91.3997 cm^3
• 极化性: 36.064445 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -0.72
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6