6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 382381
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C25H30N4O5/c1-33-21-8-6-18(7-9-21)12-27-15-22(34-2)16-29(17-24(27)31)25(32)19-11-23(30)28(13-19)14-20-5-3-4-10-26-20/h3-10,19,22H,11-17H2,1-2H3
• InChIKey: BBXYOOGBLVZRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
• 别名: 6-methoxy-1-(4-methoxybenzyl)-4-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.40094
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.23982415
• LogD (pH = 7.4): -0.2223654
• Log P: -0.22213787
• 摩尔折射率: 124.3103 cm^3
• 极化性: 48.377735 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -0.02
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 5