[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-methyl-1H-indol-5-yl)methyl]amine

• ChemBase编号: 820641
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(cc(no1)CN(Cc1cc2c(n(cc2)C)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C18H21N3O/c1-20(12-16-10-18(22-19-16)14-4-5-14)11-13-3-6-17-15(9-13)7-8-21(17)2/h3,6-10,14H,4-5,11-12H2,1-2H3
• InChIKey: WQAHQFROXSYYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-methyl-1H-indol-5-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-methylindol-5-yl)methyl]amine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-[(1-methyl-1H-indol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6318572
• LogD (pH = 7.4): 2.9152145
• Log P: 3.0309017
• 摩尔折射率: 88.4594 cm^3
• 极化性: 34.654873 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.98
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5