3-[2-(1H-indol-3-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 819901
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c26-22(23-12-11-16-14-24-19-8-2-1-7-18(16)19)25-20-9-3-4-10-21(20)28-15-17-6-5-13-27-17/h1-4,7-10,14,17,24H,5-6,11-13,15H2,(H2,23,25,26)
• InChIKey: ITQLRUJULHEZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-3-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(1H-indol-3-yl)ethyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(1H-indol-3-yl)ethyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.989274
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4739006
• LogD (pH = 7.4): 3.47389
• Log P: 3.4739008
• 摩尔折射率: 109.6664 cm^3
• 极化性: 42.831814 Å^3
• 极化表面积: 75.38 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.49
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 7