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

• ChemBase编号: 401836
• 分子式: C33H37N3O4
• 平均质量: 539.66458
• 单一同位素质量: 539.27840668
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(cc1)N1CCOCC1)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C33H37N3O4/c37-32-31(7-3-4-16-34-32)36(33(38)25-10-12-28(13-11-25)35-17-19-39-20-18-35)23-24-8-14-29(15-9-24)40-30-21-26-5-1-2-6-27(26)22-30/h1-2,5-6,8-15,30-31H,3-4,7,16-23H2,(H,34,37)/t31-/m0/s1
• InChIKey: WRVNTSKENIJCJZ-HKBQPEDESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7974114
• LogD (pH = 7.4): 4.7974124
• Log P: 4.7974124
• 摩尔折射率: 156.5469 cm^3
• 极化性: 59.497757 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.17
• LOG S: -6.71
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7