3-tert-butyl-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea

• ChemBase编号: 737236
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)NC(C)(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)NC(C)(C)C)C
• InChI: InChI=1S/C18H27N3O/c1-7-15-12(3)14-9-11(2)8-13(16(14)20-15)10-19-17(22)21-18(4,5)6/h8-9,20H,7,10H2,1-6H3,(H2,19,21,22)
• InChIKey: PSYIGMLUFVEBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea
• IUPAC传统名: 3-tert-butyl-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea
• 别名: N-(tert-butyl)-N'-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea

理论计算性质

JChem

• 极化性: 36.08096 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.472963
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.7096395
• LogD (pH = 7.4): 3.7096395
• Log P: 3.7096395
• 摩尔折射率: 92.1968 cm^3

Provided by Chembridge

• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 1
• 质子供体: 3
• Log P: 3.83
• LOG S: -4.67