N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 577234
• 分子式: C29H37N5O3
• 平均质量: 503.63578
• 单一同位素质量: 503.28964007
• SMILES: n1(c(CN2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)CCc2ccccc2)ccc1)c1ncccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)Cc1cccn1c1ccccn1)CC
• InChI: InChI=1S/C29H37N5O3/c1-3-32(4-2)29(36)23-37-26-20-31(19-25-13-10-17-34(25)27-14-8-9-16-30-27)22-28(35)33(21-26)18-15-24-11-6-5-7-12-24/h5-14,16-17,26H,3-4,15,18-23H2,1-2H3
• InChIKey: WXZXFVDWTWDLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-[(2-oxo-1-(2-phenylethyl)-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-6-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.198759
• LogD (pH = 7.4): 2.9513865
• Log P: 2.9777498
• 摩尔折射率: 155.3971 cm^3
• 极化性: 56.02005 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.85
• LOG S: -1.75
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 9