N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide

• ChemBase编号: 388980
• 分子式: C28H38N4O5
• 平均质量: 510.62512
• 单一同位素质量: 510.28422034
• SMILES: N(C(=O)c1ncccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCC1N(CCC1)C)OC
• Canonical SMILES: COc1cc(CN(C(=O)c2ccccn2)[C@H]2CCCCNC2=O)cc(c1OCCC1CCCN1C)OC
• InChI: InChI=1S/C28H38N4O5/c1-31-15-8-9-21(31)12-16-37-26-24(35-2)17-20(18-25(26)36-3)19-32(23-11-5-7-14-30-27(23)33)28(34)22-10-4-6-13-29-22/h4,6,10,13,17-18,21,23H,5,7-9,11-12,14-16,19H2,1-3H3,(H,30,33)/t21?,23-/m0/s1
• InChIKey: YTXXVLBSHXUGMW-YANBTOMASA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• 别名: N-{3,5-dimethoxy-4-[2-(1-methyl-2-pyrrolidinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.473972
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.094456
• LogD (pH = 7.4): 0.39870292
• Log P: 2.1920834
• 摩尔折射率: 141.1896 cm^3
• 极化性: 54.650524 Å^3
• 极化表面积: 93.23 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: 2.25
• LOG S: -2.85
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 8