N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 435725
• 分子式: C31H35N5O5
• 平均质量: 557.6401
• 单一同位素质量: 557.26381925
• SMILES: N(C(=O)c1cc(N2C(=O)NCC2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1cccc(c1)N1CCNC1=O)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H35N5O5/c1-40-28-19-22(11-12-27(28)41-18-13-24-8-2-4-14-32-24)21-36(26-10-3-5-15-33-29(26)37)30(38)23-7-6-9-25(20-23)35-17-16-34-31(35)39/h2,4,6-9,11-12,14,19-20,26H,3,5,10,13,15-18,21H2,1H3,(H,33,37)(H,34,39)/t26-/m0/s1
• InChIKey: MMINKHZXXXLSQD-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-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.576463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0951276
• LogD (pH = 7.4): 2.2800655
• Log P: 2.2830753
• 摩尔折射率: 153.3758 cm^3
• 极化性: 58.7679 Å^3
• 极化表面积: 113.1 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: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -6.33
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 9