2-(3-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 501296
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(cc(c2c1cccc2)CN(Cc1occc1)C(C(C)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C21H27N3O2/c1-15(2)16(3)23(13-18-7-6-10-26-18)11-17-12-24(14-21(22)25)20-9-5-4-8-19(17)20/h4-10,12,15-16H,11,13-14H2,1-3H3,(H2,22,25)
• InChIKey: WOIZKVIIMTYYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.76539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.024045056
• LogD (pH = 7.4): 1.2828423
• Log P: 3.3537192
• 摩尔折射率: 103.6572 cm^3
• 极化性: 41.31327 Å^3
• 极化表面积: 64.4 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.01
• 极化表面积: 64.4 Å^2
• 可自由旋转的化学键: 8