N-[1-(2,5-difluorophenyl)cyclopropyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 688442
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cc(oc2)CN2CCOCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1coc(c1)CN1CCOCC1)F
• InChI: InChI=1S/C19H20F2N2O3/c20-14-1-2-17(21)16(10-14)19(3-4-19)22-18(24)13-9-15(26-12-13)11-23-5-7-25-8-6-23/h1-2,9-10,12H,3-8,11H2,(H,22,24)
• InChIKey: OLCWGFJQAOLNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.999746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8991992
• LogD (pH = 7.4): 2.2237165
• Log P: 2.2299154
• 摩尔折射率: 92.1874 cm^3
• 极化性: 34.556366 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.99
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5