methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 344604
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(c(o1)C)CN(Cc1n(cnn1)C(C)C)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H23N5OS/c1-11(2)22-10-18-20-15(22)9-21(5)8-14-13(4)23-17(19-14)16-12(3)6-7-24-16/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: WNSMCNXWTQXNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0089424
• LogD (pH = 7.4): 2.1662595
• Log P: 2.1686838
• 摩尔折射率: 108.145 cm^3
• 极化性: 36.805996 Å^3

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.28