(isoquinolin-5-ylmethyl)(methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 400189
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(cncc2)ccc1)C)c1cscc1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C20H19N3OS/c1-14-19(22-20(24-14)17-7-9-25-13-17)12-23(2)11-16-5-3-4-15-10-21-8-6-18(15)16/h3-10,13H,11-12H2,1-2H3
• InChIKey: BXVJFABUPOKWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (5-isoquinolinylmethyl)methyl{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.16637
• LogD (pH = 7.4): 2.9513721
• Log P: 3.4390569
• 摩尔折射率: 111.0509 cm^3
• 极化性: 40.292313 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.78
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5