5-fluoro-1,3-dimethyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 541600
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCC1(CC1)CN1CCOCC1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H26FN3O2/c1-14-16-11-15(21)3-4-17(16)23(2)18(14)19(25)22-12-20(5-6-20)13-24-7-9-26-10-8-24/h3-4,11H,5-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: RQUPWETTXONJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-1,3-dimethyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}indole-2-carboxamide
• 别名: 5-fluoro-1,3-dimethyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.558235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7497221
• LogD (pH = 7.4): 2.151536
• Log P: 2.3141778
• 摩尔折射率: 100.0675 cm^3
• 极化性: 38.882904 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5