1-(5-ethylthiophene-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 618111
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H23N3OS/c1-3-16-11-15(13-23-16)18(22)21-8-4-7-20(9-10-21)17-5-6-19-12-14(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3
• InChIKey: DPSJRPWIDYNUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(5-ethyl-3-thienyl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• LogD (pH = 5.5): 2.2515924
• LogD (pH = 7.4): 2.311791
• Log P: 3.2360582
• 摩尔折射率: 95.9142 cm^3
• 极化性: 35.503387 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.67
• LOG S: -3.88
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0