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

• ChemBase编号: 605181
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(scc1CN(CC1(O)CNCCOC1)C)c1ccccc1
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H23N3O2S/c1-20(12-17(21)11-18-7-8-22-13-17)9-15-10-23-16(19-15)14-5-3-2-4-6-14/h2-6,10,18,21H,7-9,11-13H2,1H3
• InChIKey: YOIQVUMOKMIWNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2989025
• LogD (pH = 7.4): -0.4257154
• Log P: 1.3902074
• 摩尔折射率: 102.0395 cm^3
• 极化性: 36.742462 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 1.88
• LOG S: -0.77
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5