dimethyl({[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine

• ChemBase编号: 577818
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C20H29N3O2S/c1-15-19(13-23-9-10-24-14-16(12-23)11-22(2)3)21-20(25-15)17-5-7-18(26-4)8-6-17/h5-8,16H,9-14H2,1-4H3
• InChIKey: UHGKHAZPEXYVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-oxazepan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-[4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1,4-oxazepan-6-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.333121
• LogD (pH = 7.4): 0.42356452
• Log P: 2.6444845
• 摩尔折射率: 119.4491 cm^3
• 极化性: 42.82584 Å^3
• 极化表面积: 41.74 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: 0
• Log P: 3.74
• LOG S: -4.12
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6