N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 453622
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cccc2C1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C23H23N3O3S/c1-28-21-10-9-19(25-26-21)17-7-4-5-14-11-15(29-22(14)17)12-24-23(27)18-13-30-20-8-3-2-6-16(18)20/h4-5,7,9-10,13,15H,2-3,6,8,11-12H2,1H3,(H,24,27)
• InChIKey: OPQVXEAPJGJTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.258091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4288206
• LogD (pH = 7.4): 4.4288225
• Log P: 4.4288225
• 摩尔折射率: 117.3385 cm^3
• 极化性: 45.05273 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.55
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4