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

• ChemBase编号: 513444
• 分子式: C30H35N3O6
• 平均质量: 533.6154
• 单一同位素质量: 533.25258586
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1OC)OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H35N3O6/c1-36-23-11-12-24(27(19-23)37-2)30(35)33(25-9-5-7-16-32-29(25)34)20-21-10-13-26(28(18-21)38-3)39-17-14-22-8-4-6-15-31-22/h4,6,8,10-13,15,18-19,25H,5,7,9,14,16-17,20H2,1-3H3,(H,32,34)/t25-/m0/s1
• InChIKey: RIGAKLLHRZBCLV-VWLOTQADSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.959403
• LogD (pH = 7.4): 3.144341
• Log P: 3.1473508
• 摩尔折射率: 146.7189 cm^3
• 极化性: 56.67215 Å^3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.15
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 8