3-[(1H-indol-3-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol

• ChemBase编号: 476098
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(c[nH]c2c1cccc2)CN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1c[nH]c2c1cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22N2OS/c1-14-7-8-16(22-14)13-20(9-4-10-21)12-15-11-19-18-6-3-2-5-17(15)18/h2-3,5-8,11,19,21H,4,9-10,12-13H2,1H3
• InChIKey: LGUAAWCUOQRNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-indol-3-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol
• IUPAC传统名: 3-[(1H-indol-3-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol
• 别名: 3-{(1H-indol-3-ylmethyl)[(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.651672
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.39342618
• LogD (pH = 7.4): 1.9056456
• Log P: 3.6664777
• 摩尔折射率: 93.4037 cm^3
• 极化性: 36.91498 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.59
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7