3-(2-methoxyphenyl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 412896
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C28H32N2O4/c1-32-27-9-3-2-7-24(27)12-15-28(31)30(20-23-6-4-16-29-18-23)19-22-10-13-25(14-11-22)34-21-26-8-5-17-33-26/h2-4,6-7,9-11,13-14,16,18,26H,5,8,12,15,17,19-21H2,1H3
• InChIKey: FCBKJUQFZWQNGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9582303
• LogD (pH = 7.4): 4.0294833
• Log P: 4.030493
• 摩尔折射率: 131.8316 cm^3
• 极化性: 51.392365 Å^3

Provided by Chembridge

• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.79