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

• ChemBase编号: 536020
• 分子式: C27H27FN2O4
• 平均质量: 462.5126832
• 单一同位素质量: 462.19548557
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C27H27FN2O4/c1-32-26-15-21(7-9-25(26)34-24-11-13-33-19-24)17-30(18-22-5-3-12-29-16-22)27(31)10-8-20-4-2-6-23(28)14-20/h2-10,12,14-16,24H,11,13,17-19H2,1H3/b10-8+
• InChIKey: JATFZLJZPQJXTI-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)prop-2-enamide
• 别名: (2E)-3-(3-fluorophenyl)-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6641033
• LogD (pH = 7.4): 3.735346
• Log P: 3.7363553
• 摩尔折射率: 128.4967 cm^3
• 极化性: 49.041306 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.95
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8