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

• ChemBase编号: 339512
• 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)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)Cc1cccs1
• InChI: InChI=1S/C25H27N3O4S/c1-31-21-8-4-6-19(12-21)18-32-22-15-27(14-20-7-2-3-10-26-20)25(30)17-28(16-22)24(29)13-23-9-5-11-33-23/h2-12,22H,13-18H2,1H3
• InChIKey: LJGXVPZOTJSAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.385073
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.261335
• LogD (pH = 7.4): 2.2787914
• Log P: 2.2790189
• 摩尔折射率: 125.3253 cm^3
• 极化性: 48.753193 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: -3.43
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7