N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2-ethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide

• ChemBase编号: 501593
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: N(C(=O)C(CC)CC)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: CCC(C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C28H36N2O3/c1-3-21(4-2)28(32)30(26-11-7-8-16-29-27(26)31)19-20-12-14-24(15-13-20)33-25-17-22-9-5-6-10-23(22)18-25/h5-6,9-10,12-15,21,25-26H,3-4,7-8,11,16-19H2,1-2H3,(H,29,31)/t26-/m0/s1
• InChIKey: MRCCJCWGUXEZPQ-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2-ethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2-ethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-2-ethyl-N-[(3S)-2-oxo-3-azepanyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.202169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1863537
• LogD (pH = 7.4): 5.186354
• Log P: 5.186354
• 摩尔折射率: 130.7767 cm^3
• 极化性: 50.86461 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.36
• LOG S: -5.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6