3-[1-(1H-indol-3-yl)propan-2-yl]-1-(4-methoxybenzoyl)urea

• ChemBase编号: 180964
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N(C(=O)NC(Cc1c[nH]c2c1cccc2)C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-13(11-15-12-21-18-6-4-3-5-17(15)18)22-20(25)23-19(24)14-7-9-16(26-2)10-8-14/h3-10,12-13,21H,11H2,1-2H3,(H2,22,23,24,25)
• InChIKey: QYUAAGSSJPENFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-indol-3-yl)propan-2-yl]-1-(4-methoxybenzoyl)urea
• IUPAC传统名: 3-[1-(1H-indol-3-yl)propan-2-yl]-1-(4-methoxybenzoyl)urea

登记号

• PubChem SID: 164236874
• PubChem CID: 3734306

理论计算性质

• Acid pKa: 10.771003
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.073422
• LogD (pH = 7.4): 3.0732415
• Log P: 3.073425
• 摩尔折射率: 99.6118 cm^3
• 极化性: 39.044163 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds