1-(5-ethylthiophene-3-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 355886
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CCC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N3OS/c1-2-17-11-16(14-23-17)18(22)21-8-4-7-20(9-10-21)13-15-5-3-6-19-12-15/h3,5-6,11-12,14H,2,4,7-10,13H2,1H3
• InChIKey: QCPQIMFYISITQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-ethyl-3-thienyl)carbonyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8543792
• LogD (pH = 7.4): 2.3437572
• Log P: 2.5559897
• 摩尔折射率: 94.9871 cm^3
• 极化性: 35.963688 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4