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

• ChemBase编号: 489635
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)CCc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C28H32N2O5/c1-32-25-8-4-3-7-23(25)10-12-28(31)30(19-22-6-5-14-29-17-22)18-21-9-11-26(27(16-21)33-2)35-24-13-15-34-20-24/h3-9,11,14,16-17,24H,10,12-13,15,18-20H2,1-2H3
• InChIKey: LJRBJRAIDZIMOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2831964
• LogD (pH = 7.4): 3.3544493
• Log P: 3.3554587
• 摩尔折射率: 133.6502 cm^3
• 极化性: 52.06895 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.12
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9