1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3,3-bis(propan-2-yl)urea

• ChemBase编号: 758627
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)N(C(C)C)C(C)C)C)C
• Canonical SMILES: CC(N(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C)C(C)C)C
• InChI: InChI=1S/C18H27N3O/c1-11(2)21(12(3)4)18(22)19-10-15-7-8-17-16(9-15)13(5)14(6)20-17/h7-9,11-12,20H,10H2,1-6H3,(H,19,22)
• InChIKey: AECKQWXCGGVAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3,3-bis(propan-2-yl)urea
• IUPAC传统名: 1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3,3-diisopropylurea
• 别名: N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N,N-diisopropylurea

理论计算性质

JChem

• Acid pKa: 15.699775
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.390178
• LogD (pH = 7.4): 3.3901782
• Log P: 3.3901782
• 摩尔折射率: 92.0575 cm^3
• 极化性: 36.161415 Å^3
• 极化表面积: 48.13 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: 1
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.69
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4