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

• ChemBase编号: 408008
• 分子式: C29H33N3O5
• 平均质量: 503.58942
• 单一同位素质量: 503.24202117
• SMILES: N(C(=O)c1ccc(cc1)OC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H33N3O5/c1-35-24-12-10-22(11-13-24)29(34)32(25-8-4-6-17-31-28(25)33)20-21-9-14-26(27(19-21)36-2)37-18-15-23-7-3-5-16-30-23/h3,5,7,9-14,16,19,25H,4,6,8,15,17-18,20H2,1-2H3,(H,31,33)/t25-/m0/s1
• InChIKey: NSVKGBGTZVZTKG-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-methoxy-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-methoxy-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: 13.542239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1170743
• LogD (pH = 7.4): 3.3020122
• Log P: 3.305022
• 摩尔折射率: 140.2557 cm^3
• 极化性: 54.141434 Å^3
• 极化表面积: 89.99 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: 1
• Log P: 3.61
• LOG S: -5.19
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8