[(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-indol-3-yl)butan-2-yl]amine

• ChemBase编号: 615237
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(onc1C)C)CNC(CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(CCc1c[nH]c2c1cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C18H23N3O/c1-12(19-11-17-13(2)21-22-14(17)3)8-9-15-10-20-18-7-5-4-6-16(15)18/h4-7,10,12,19-20H,8-9,11H2,1-3H3
• InChIKey: NLFVOIYUAXCMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-indol-3-yl)butan-2-yl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-indol-3-yl)butan-2-yl]amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 17.304655
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.13125485
• LogD (pH = 7.4): 1.5500478
• Log P: 3.2001116
• 摩尔折射率: 89.9631 cm^3
• 极化性: 35.318283 Å^3
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -2.66
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 6