N-[2-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)ethyl]-4-fluorobenzamide

• ChemBase编号: 618400
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1(c(c(c2c1cccc2)CNCCNC(=O)c1ccc(cc1)F)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O2/c1-14-18(17-4-2-3-5-19(17)26(14)13-20(23)27)12-24-10-11-25-21(28)15-6-8-16(22)9-7-15/h2-9,24H,10-13H2,1H3,(H2,23,27)(H,25,28)
• InChIKey: OGKJBHPSZSEGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)ethyl]-4-fluorobenzamide
• IUPAC传统名: N-[2-({[1-(carbamoylmethyl)-2-methylindol-3-yl]methyl}amino)ethyl]-4-fluorobenzamide
• 别名: N-[2-({[1-(2-amino-2-oxoethyl)-2-methyl-1H-indol-3-yl]methyl}amino)ethyl]-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.738565
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3565893
• LogD (pH = 7.4): -0.0043472787
• Log P: 1.7433739
• 摩尔折射率: 106.6262 cm^3
• 极化性: 41.30427 Å^3
• 极化表面积: 89.15 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: 3
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 8