(1H-indol-4-ylmethyl)(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 648314
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: n1c(cc(o1)C)CN(Cc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cc[nH]2)Cc1noc(c1)C
• InChI: InChI=1S/C15H17N3O/c1-11-8-13(17-19-11)10-18(2)9-12-4-3-5-15-14(12)6-7-16-15/h3-8,16H,9-10H2,1-2H3
• InChIKey: XLVXPAHKCSHTGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6415783
• LogD (pH = 7.4): 2.154556
• Log P: 2.3834562
• 摩尔折射率: 76.3693 cm^3
• 极化性: 29.940414 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.84
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4