4-(3-chlorothiophene-2-carbonyl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 361323
• 分子式: C17H18ClN3O3S
• 平均质量: 379.86112
• 单一同位素质量: 379.07574013
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OC)Cc2cnccc2)c(ccs1)Cl
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H18ClN3O3S/c1-24-13-9-20(8-12-3-2-5-19-7-12)15(22)11-21(10-13)17(23)16-14(18)4-6-25-16/h2-7,13H,8-11H2,1H3
• InChIKey: ROOVFBFTZVKUHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.386961
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1823522
• LogD (pH = 7.4): 1.2536148
• Log P: 1.2546244
• 摩尔折射率: 95.5251 cm^3
• 极化性: 36.59467 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.85
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3