6-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 567872
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1c(sc2c1CCC2)CCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCc2sc3c(n2)CCC3)CNCCOC1
• InChI: InChI=1S/C14H23N3O2S/c18-14(9-16-6-7-19-10-14)8-15-5-4-13-17-11-2-1-3-12(11)20-13/h15-16,18H,1-10H2
• InChIKey: FLVNJJRMFRIYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-({[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.302593
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.9064236
• LogD (pH = 7.4): -2.294138
• Log P: 0.22513744
• 摩尔折射率: 78.5873 cm^3
• 极化性: 31.049967 Å^3
• 极化表面积: 66.41 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: 3
• Log P: 0.71
• LOG S: -0.5
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5