(1H-indol-7-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 483282
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c1(c2[nH]ccc2ccc1)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1[nH]cc2)Cc1cscc1
• InChI: InChI=1S/C19H22N2OS/c1-3-16-6-8-20-19(16)17(4-1)12-21(11-15-7-10-23-14-15)13-18-5-2-9-22-18/h1,3-4,6-8,10,14,18,20H,2,5,9,11-13H2
• InChIKey: NPTDEIAIILWLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-7-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (1H-indol-7-ylmethyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (1H-indol-7-ylmethyl)(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.126162
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1019819
• LogD (pH = 7.4): 2.8607562
• Log P: 3.9369087
• 摩尔折射率: 95.6603 cm^3
• 极化性: 38.178074 Å^3
• 极化表面积: 28.26 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: 1
• Log P: 4.01
• LOG S: -4.0
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 6