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

• ChemBase编号: 556622
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: N1(C(=O)Cc2sccc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)Cc1cccs1
• InChI: InChI=1S/C25H27N3O4S/c1-31-21-8-6-19(7-9-21)14-27-15-22(32-18-20-4-2-10-26-13-20)16-28(17-25(27)30)24(29)12-23-5-3-11-33-23/h2-11,13,22H,12,14-18H2,1H3
• InChIKey: QTURRUVSXDLMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400911
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1373994
• LogD (pH = 7.4): 2.1967216
• Log P: 2.197547
• 摩尔折射率: 125.8475 cm^3
• 极化性: 48.75242 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 4.21
• LOG S: -3.23
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7