(2E)-3-(4-methoxyphenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

• ChemBase编号: 481096
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)/C=C/c1ccc(cc1)OC)Cc1ccncc1)C
• InChI: InChI=1S/C27H30N2O4/c1-21(20-31-2)33-26-6-4-5-24(17-26)19-29(18-23-13-15-28-16-14-23)27(30)12-9-22-7-10-25(32-3)11-8-22/h4-17,21H,18-20H2,1-3H3/b12-9+
• InChIKey: ICSCAILUDYNPHJ-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-methoxyphenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(4-methoxyphenyl)-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• 别名: (2E)-N-[3-(2-methoxy-1-methylethoxy)benzyl]-3-(4-methoxyphenyl)-N-(4-pyridinylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9524288
• LogD (pH = 7.4): 4.060407
• Log P: 4.0620265
• 摩尔折射率: 130.1325 cm^3
• 极化性: 50.112602 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.9
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9