2-ethyl-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide

• ChemBase编号: 390984
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N(C(=O)C(CC)CC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: CCC(C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1)CC
• InChI: InChI=1S/C27H37N3O4/c1-4-21(5-2)27(32)30(23-11-7-9-16-29-26(23)31)19-20-12-13-24(25(18-20)33-3)34-17-14-22-10-6-8-15-28-22/h6,8,10,12-13,15,18,21,23H,4-5,7,9,11,14,16-17,19H2,1-3H3,(H,29,31)/t23-/m0/s1
• InChIKey: FDRPVSBSOFJDPE-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide
• IUPAC传统名: 2-ethyl-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide
• 别名: 2-ethyl-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.050133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5532303
• LogD (pH = 7.4): 3.7381687
• Log P: 3.7411783
• 摩尔折射率: 131.5254 cm^3
• 极化性: 51.451115 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 3.71
• LOG S: -3.96
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8