(2E)-3-(2-chlorophenyl)-N-{[4-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)prop-2-enamide

• ChemBase编号: 860053
• 分子式: C27H27ClN2O3
• 平均质量: 462.96788
• 单一同位素质量: 462.17102041
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)(Cc1cnccc1)Cc1ccc(OCC2COCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OCC1COCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C27H27ClN2O3/c28-26-6-2-1-5-24(26)9-12-27(31)30(18-22-4-3-14-29-16-22)17-21-7-10-25(11-8-21)33-20-23-13-15-32-19-23/h1-12,14,16,23H,13,15,17-20H2/b12-9+
• InChIKey: MNVICFXPUISETA-FMIVXFBMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4006658
• LogD (pH = 7.4): 4.4719086
• Log P: 4.472918
• 摩尔折射率: 131.6055 cm^3
• 极化性: 50.572536 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 3.99
• LOG S: -5.72
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9