N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)cyclobutanecarboxamide

• ChemBase编号: 368156
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N(C(=O)C1CCC1)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)C1CCC1)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C26H33N3O3/c30-25-24(10-1-2-16-28-25)29(26(31)22-8-3-9-22)19-21-11-13-23(14-12-21)32-17-5-7-20-6-4-15-27-18-20/h4,6,11-15,18,22,24H,1-3,5,7-10,16-17,19H2,(H,28,30)/t24-/m0/s1
• InChIKey: RUPYSHANUSBKDL-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0609865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1260169
• LogD (pH = 7.4): 3.399836
• Log P: 3.4053004
• 摩尔折射率: 123.8378 cm^3
• 极化性: 48.202297 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.15
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9