4-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 347914
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: N1(C(=O)c2sc(cc2)COC)CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C22H29N3O4S/c1-16(2)10-24-11-18(29-14-17-6-4-5-9-23-17)12-25(13-21(24)26)22(27)20-8-7-19(30-20)15-28-3/h4-9,16,18H,10-15H2,1-3H3
• InChIKey: WZERCZQXTVQRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[5-(methoxymethyl)thiophene-2-carbonyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.432331
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9764321
• LogD (pH = 7.4): 1.9844675
• Log P: 1.984571
• 摩尔折射率: 115.2935 cm^3
• 极化性: 44.529366 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: 2.84
• LOG S: -3.1
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6