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

• ChemBase编号: 501529
• 分子式: C17H21N3S
• 平均质量: 299.43374
• 单一同位素质量: 299.14561869
• SMILES: n1c(csc1C)CNC(CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(NCc1csc(n1)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H21N3S/c1-12(18-10-15-11-21-13(2)20-15)7-8-14-9-19-17-6-4-3-5-16(14)17/h3-6,9,11-12,18-19H,7-8,10H2,1-2H3
• InChIKey: WHCIESHJOCXLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(1H-indol-3-yl)butan-2-yl][(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: [4-(1H-indol-3-yl)butan-2-yl][(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 4-(1H-indol-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]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): 0.5945287
• LogD (pH = 7.4): 2.280802
• Log P: 3.367964
• 摩尔折射率: 87.9068 cm^3
• 极化性: 35.3454 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.04
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6