(2E)-N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

• ChemBase编号: 606638
• 分子式: C25H26FNO3
• 平均质量: 407.4772432
• 单一同位素质量: 407.18967192
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1ccc(cc1)OCCC#C)CC1OCCC1
• Canonical SMILES: C#CCCOc1ccc(cc1)CN(C(=O)/C=C/c1cccc(c1)F)CC1CCCO1
• InChI: InChI=1S/C25H26FNO3/c1-2-3-15-29-23-12-9-21(10-13-23)18-27(19-24-8-5-16-30-24)25(28)14-11-20-6-4-7-22(26)17-20/h1,4,6-7,9-14,17,24H,3,5,8,15-16,18-19H2/b14-11+
• InChIKey: XNLDMOYVZCGYTP-SDNWHVSQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• 别名: (2E)-N-[4-(3-butyn-1-yloxy)benzyl]-3-(3-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4213324
• LogD (pH = 7.4): 4.421333
• Log P: 4.421333
• 摩尔折射率: 116.5576 cm^3
• 极化性: 44.09097 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -6.3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10