1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 639233
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(onc1C)c1cnc(N2CCN(Cc3sccc3)CCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-14-20-18(24-21-14)15-5-6-17(19-12-15)23-8-3-7-22(9-10-23)13-16-4-2-11-25-16/h2,4-6,11-12H,3,7-10,13H2,1H3
• InChIKey: DMJDYCRCYWVSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5128485
• LogD (pH = 7.4): 2.287962
• Log P: 3.489327
• 摩尔折射率: 111.4033 cm^3
• 极化性: 37.81538 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.18
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4