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

• ChemBase编号: 509871
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(Cc1c2c(cncc2)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C21H21N3OS/c1-14-7-8-20(26-14)21-23-19(15(2)25-21)13-24(3)12-17-6-4-5-16-11-22-10-9-18(16)17/h4-11H,12-13H2,1-3H3
• InChIKey: BMVGUQCREHHWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (5-isoquinolinylmethyl)methyl{[5-methyl-2-(5-methyl-2-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): 1.8279588
• LogD (pH = 7.4): 3.6074023
• Log P: 4.0816236
• 摩尔折射率: 115.8913 cm^3
• 极化性: 42.06117 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: 4.04
• LOG S: -4.44
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5