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

• ChemBase编号: 329157
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: N(C(=O)c1occc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)c1ccco1
• InChI: InChI=1S/C27H28N2O4/c30-26-24(8-3-4-14-28-26)29(27(31)25-9-5-15-32-25)18-19-10-12-22(13-11-19)33-23-16-20-6-1-2-7-21(20)17-23/h1-2,5-7,9-13,15,23-24H,3-4,8,14,16-18H2,(H,28,30)/t24-/m0/s1
• InChIKey: SIVMBXQFRHZRBB-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9681158
• LogD (pH = 7.4): 3.9681156
• Log P: 3.9681158
• 摩尔折射率: 125.4347 cm^3
• 极化性: 47.90489 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.14
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6