4-(1H-indol-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 390476
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: N1(C(=O)CN(Cc2c[nH]c3c2cccc3)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H30N4O3/c1-34-24-10-8-21(9-11-24)15-32-18-25(35-20-22-5-4-12-29-13-22)17-31(19-28(32)33)16-23-14-30-27-7-3-2-6-26(23)27/h2-14,25,30H,15-20H2,1H3
• InChIKey: UCHVLHNQJONNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1H-indol-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1H-indol-3-ylmethyl)-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 15.972922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.192806
• LogD (pH = 7.4): 2.7830887
• Log P: 3.0466666
• 摩尔折射率: 135.6636 cm^3
• 极化性: 53.776768 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.01
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7