4-(3-chlorothiophene-2-carbonyl)-1-cyclohexyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 456724
• 分子式: C22H26ClN3O3S
• 平均质量: 447.97814
• 单一同位素质量: 447.13834039
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)C2CCCCC2)c(ccs1)Cl
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C22H26ClN3O3S/c23-19-9-11-30-21(19)22(28)25-12-18(29-15-16-6-4-5-10-24-16)13-26(20(27)14-25)17-7-2-1-3-8-17/h4-6,9-11,17-18H,1-3,7-8,12-15H2
• InChIKey: KQQYOCOORNVUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorothiophene-2-carbonyl)-1-cyclohexyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(3-chlorothiophene-2-carbonyl)-1-cyclohexyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(3-chloro-2-thienyl)carbonyl]-1-cyclohexyl-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.40099
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.127228
• LogD (pH = 7.4): 3.1352634
• Log P: 3.135367
• 摩尔折射率: 116.0171 cm^3
• 极化性: 45.02798 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5