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

• ChemBase编号: 690481
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1c(oc(c1CN(Cc1nc2c(o1)cccc2)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-12-14(20-18(22-12)16-8-5-9-24-16)10-21(2)11-17-19-13-6-3-4-7-15(13)23-17/h3-9H,10-11H2,1-2H3
• InChIKey: NSWRSCOHELPDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzoxazol-2-ylmethyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (1,3-benzoxazol-2-ylmethyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (1,3-benzoxazol-2-ylmethyl)methyl{[5-methyl-2-(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): 2.245893
• LogD (pH = 7.4): 3.052654
• Log P: 3.0837445
• 摩尔折射率: 102.5338 cm^3
• 极化性: 37.159557 Å^3
• 极化表面积: 55.3 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: 0
• Log P: 3.14
• LOG S: -3.25
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5