1-(2-fluorophenyl)-2,2-dimethyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]cyclopropane-1-carboxamide

• ChemBase编号: 834784
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C1(C(C1)(C)C)(C(=O)NC(CN1CCOCC1)(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccccc1F)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H29FN2O2/c1-18(2)13-20(18,15-7-5-6-8-16(15)21)17(24)22-19(3,4)14-23-9-11-25-12-10-23/h5-8H,9-14H2,1-4H3,(H,22,24)
• InChIKey: HMJUZJXGNPZJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-2,2-dimethyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-2,2-dimethyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]cyclopropane-1-carboxamide
• 别名: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.512508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.763446
• LogD (pH = 7.4): 2.826911
• Log P: 2.8900661
• 摩尔折射率: 96.7485 cm^3
• 极化性: 37.73292 Å^3
• 极化表面积: 41.57 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: 2.24
• LOG S: -3.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5