N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)furan-2-carboxamide

• ChemBase编号: 560080
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c1(C(=O)NCCCOc2ccc(CN3CC=C(CC3)c3ccccc3)cc2)occc1
• Canonical SMILES: O=C(c1ccco1)NCCCOc1ccc(cc1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H28N2O3/c29-26(25-8-4-18-31-25)27-15-5-19-30-24-11-9-21(10-12-24)20-28-16-13-23(14-17-28)22-6-2-1-3-7-22/h1-4,6-13,18H,5,14-17,19-20H2,(H,27,29)
• InChIKey: TYMDUEPJAPULFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)furan-2-carboxamide
• IUPAC传统名: N-(3-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)furan-2-carboxamide
• 别名: N-(3-{4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]phenoxy}propyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.029075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.146047
• LogD (pH = 7.4): 2.913784
• Log P: 3.9134655
• 摩尔折射率: 123.8659 cm^3
• 极化性: 47.10354 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.71
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9