N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 549563
• 分子式: C31H32N4O5
• 平均质量: 540.60958
• 单一同位素质量: 540.23727014
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2ncccc2)OC)cc(no1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1onc(c1)c1ccccc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H32N4O5/c1-38-28-19-22(13-14-27(28)39-18-15-24-11-5-7-16-32-24)21-35(26-12-6-8-17-33-30(26)36)31(37)29-20-25(34-40-29)23-9-3-2-4-10-23/h2-5,7,9-11,13-14,16,19-20,26H,6,8,12,15,17-18,21H2,1H3,(H,33,36)/t26-/m0/s1
• InChIKey: AMPBHPNNWLJYFG-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.504397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5923676
• LogD (pH = 7.4): 3.7773058
• Log P: 3.7803156
• 摩尔折射率: 149.8762 cm^3
• 极化性: 58.56435 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.95
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 9