N-methyl-5-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]methyl}furan-2-carboxamide

• ChemBase编号: 742159
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H23N3O3/c1-11-5-6-12(2)19-18(11)15(13(3)23-19)9-17(24)22-10-14-7-8-16(26-14)20(25)21-4/h5-8,23H,9-10H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: QBLMQDJOMYGGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]methyl}furan-2-carboxamide
• 别名: N-methyl-5-({[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.496986
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.1319308
• LogD (pH = 7.4): 2.1319306
• Log P: 2.1319308
• 摩尔折射率: 101.2592 cm^3
• 极化性: 38.683594 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.53
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 5