methyl 3-{6-[(3-methoxyphenyl)methoxy]-2-oxo-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 709013
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: N1(C(=O)CCc2ccncc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C25H31N3O6/c1-32-21-5-3-4-20(14-21)18-34-22-15-27(13-10-25(31)33-2)24(30)17-28(16-22)23(29)7-6-19-8-11-26-12-9-19/h3-5,8-9,11-12,14,22H,6-7,10,13,15-18H2,1-2H3
• InChIKey: RNAYUIBZXNXKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{6-[(3-methoxyphenyl)methoxy]-2-oxo-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{6-[(3-methoxyphenyl)methoxy]-2-oxo-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-{6-[(3-methoxybenzyl)oxy]-2-oxo-4-[3-(4-pyridinyl)propanoyl]-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 19.443468
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7490856
• LogD (pH = 7.4): 0.86391026
• Log P: 0.86565125
• 摩尔折射率: 124.4991 cm^3
• 极化性: 48.665432 Å^3
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.4
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 9