1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 337323
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: N1(C(=O)CN(C(=O)CCc2sccc2)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C26H29N3O4S/c1-32-22-8-6-20(7-9-22)15-28-16-23(33-19-21-4-2-12-27-14-21)17-29(18-26(28)31)25(30)11-10-24-5-3-13-34-24/h2-9,12-14,23H,10-11,15-19H2,1H3
• InChIKey: LAALGESIBVIZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(thiophen-2-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-[3-(2-thienyl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401352
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.581968
• LogD (pH = 7.4): 2.6412902
• Log P: 2.6421156
• 摩尔折射率: 130.6025 cm^3
• 极化性: 50.590004 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.96
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8