5-(morpholin-4-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 727109
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)15(12-2-1-3-21-9-12)22-16(24)13-8-14(26-11-13)10-23-4-6-25-7-5-23/h1-3,8-9,11,15H,4-7,10H2,(H,22,24)
• InChIKey: TYZVPJKRYSGMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.819536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9607591
• LogD (pH = 7.4): 1.3453355
• Log P: 1.3523692
• 摩尔折射率: 87.6172 cm^3
• 极化性: 32.509506 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.48
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6