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

• ChemBase编号: 513013
• 分子式: C26H23N3O
• 平均质量: 393.48032
• 单一同位素质量: 393.18411237
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(cncc2)ccc1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C26H23N3O/c1-18-25(17-29(2)16-21-10-5-9-20-15-27-14-13-22(20)21)28-26(30-18)24-12-6-8-19-7-3-4-11-23(19)24/h3-15H,16-17H2,1-2H3
• InChIKey: FVCZLPMDLNAERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (5-isoquinolinylmethyl)methyl{[5-methyl-2-(1-naphthyl)-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): 2.3723598
• LogD (pH = 7.4): 4.1582303
• Log P: 4.648092
• 摩尔折射率: 130.3953 cm^3
• 极化性: 49.315544 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: 4.59
• LOG S: -4.45
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5