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

• ChemBase编号: 837445
• 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(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C27H27ClN2O3/c28-26-8-2-1-6-23(26)11-14-27(31)30(19-22-5-3-15-29-17-22)18-21-9-12-24(13-10-21)33-20-25-7-4-16-32-25/h1-3,5-6,8-15,17,25H,4,7,16,18-20H2/b14-11+
• InChIKey: OZYVTCQMCVVJTM-SDNWHVSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.80048
• LogD (pH = 7.4): 4.8717227
• Log P: 4.872732
• 摩尔折射率: 131.2665 cm^3
• 极化性: 50.572433 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: 4.53
• LOG S: -5.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9