methyl 4-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 529141
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(scc(c1)CN1CCN(c2cc(ncc2)C)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H23N3O2S/c1-14-10-16(4-5-19-14)21-7-3-6-20(8-9-21)12-15-11-17(24-13-15)18(22)23-2/h4-5,10-11,13H,3,6-9,12H2,1-2H3
• InChIKey: TXHHFZBIBLPLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1174849
• LogD (pH = 7.4): 0.7913132
• Log P: 2.5428982
• 摩尔折射率: 97.3645 cm^3
• 极化性: 36.86862 Å^3
• 极化表面积: 45.67 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: 2.63
• LOG S: -2.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5