N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 336782
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: N(C1CC1)(C(=O)CCc1c(OC)cccc1)Cc1cc(c(cc1)OC)OCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCCc1ccccn1)CN(C(=O)CCc1ccccc1OC)C1CC1
• InChI: InChI=1S/C28H32N2O4/c1-32-25-9-4-3-7-22(25)11-15-28(31)30(24-12-13-24)20-21-10-14-26(33-2)27(19-21)34-18-16-23-8-5-6-17-29-23/h3-10,14,17,19,24H,11-13,15-16,18,20H2,1-2H3
• InChIKey: ADFJKHARKNSCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-cyclopropyl-3-(2-methoxyphenyl)-N-{4-methoxy-3-[2-(2-pyridinyl)ethoxy]benzyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0503335
• LogD (pH = 7.4): 4.235272
• Log P: 4.2382812
• 摩尔折射率: 131.4285 cm^3
• 极化性: 51.30309 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.24
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10