2-[3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 665087
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(c(c2c1cccc2)CNCC(c1oc(cc1)C)N(C)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-9-10-20(27-14)19(24(3)4)12-23-11-17-15(2)25(13-21(22)26)18-8-6-5-7-16(17)18/h5-10,19,23H,11-13H2,1-4H3,(H2,22,26)
• InChIKey: ZJJSRZJZEHWQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.108479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7504445
• LogD (pH = 7.4): -0.1332155
• Log P: 1.7873274
• 摩尔折射率: 108.1882 cm^3
• 极化性: 42.67695 Å^3
• 极化表面积: 76.43 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: 2.75
• LOG S: -4.24
• 极化表面积: 76.43 Å^2
• 可自由旋转的化学键: 8