1-(furan-2-ylmethyl)-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea

• ChemBase编号: 443071
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)NCc1occc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)NCc1ccco1
• InChI: InChI=1S/C18H21N3O2/c1-11-7-14(17-16(8-11)12(2)13(3)21-17)9-19-18(22)20-10-15-5-4-6-23-15/h4-8,21H,9-10H2,1-3H3,(H2,19,20,22)
• InChIKey: UGBZKDPMDGYSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
• IUPAC传统名: 1-(furan-2-ylmethyl)-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
• 别名: N-(2-furylmethyl)-N'-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.715434
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 2.9178772
• LogD (pH = 7.4): 2.9178772
• Log P: 2.9178772
• 摩尔折射率: 90.8707 cm^3
• 极化性: 35.141724 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.5
• LOG S: -4.96
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 4