1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 384732
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC=C)CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H32N4O5/c1-3-12-29-15-22(13-25(29)32)27(34)31-17-24(36-19-21-8-10-28-11-9-21)16-30(26(33)18-31)14-20-4-6-23(35-2)7-5-20/h3-11,22,24H,1,12-19H2,2H3
• InChIKey: DKXNCLKDIRSURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(4-methoxybenzyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400934
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.32321244
• LogD (pH = 7.4): 0.42610908
• Log P: 0.42764008
• 摩尔折射率: 133.9952 cm^3
• 极化性: 51.801456 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -0.76
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 8