3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase编号: 634338
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(cc2c1ccc(NC(=O)NCc1onc(c1)CCC)c2)C)CCOC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1ccc2c(c1)cc(n2CCOC)C
• InChI: InChI=1S/C20H26N4O3/c1-4-5-17-12-18(27-23-17)13-21-20(25)22-16-6-7-19-15(11-16)10-14(2)24(19)8-9-26-3/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H2,21,22,25)
• InChIKey: WMNXAXXHVNJAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 3-[1-(2-methoxyethyl)-2-methylindol-5-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-N'-[(3-propylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.309146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8616018
• LogD (pH = 7.4): 2.8616045
• Log P: 2.861605
• 摩尔折射率: 106.4223 cm^3
• 极化性: 40.45857 Å^3
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 8