3-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 685527
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C27H29N3O5/c1-34-24-11-5-9-22(15-24)20-35-25-17-28(14-12-21-7-3-2-4-8-21)26(31)19-29(18-25)27(32)23-10-6-13-30(33)16-23/h2-11,13,15-16,25H,12,14,17-20H2,1H3
• InChIKey: UJLSKPBAWQZOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 6-[(3-methoxybenzyl)oxy]-4-[(1-oxido-3-pyridinyl)carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.420622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3330019
• LogD (pH = 7.4): 1.3330045
• Log P: 1.3330045
• 摩尔折射率: 132.9735 cm^3
• 极化性: 50.342796 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.62
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 7