5-fluoro-3-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 659534
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H22FN3OS/c1-14-17-12-15(21)5-6-18(17)22-19(14)20(25)24-8-3-7-23(9-10-24)13-16-4-2-11-26-16/h2,4-6,11-12,22H,3,7-10,13H2,1H3
• InChIKey: OIPLMFMHYHGMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.560187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1583393
• LogD (pH = 7.4): 2.9011843
• Log P: 3.4905584
• 摩尔折射率: 103.5694 cm^3
• 极化性: 39.875286 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.65
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3