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

• ChemBase编号: 428686
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: c1(scc2c1CCCC2)C(=O)NCC1Oc2c(cc(c3cncnc3)cc2)C1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC1Cc2c(O1)ccc(c2)c1cncnc1
• InChI: InChI=1S/C22H21N3O2S/c26-22(21-19-4-2-1-3-15(19)12-28-21)25-11-18-8-16-7-14(5-6-20(16)27-18)17-9-23-13-24-10-17/h5-7,9-10,12-13,18H,1-4,8,11H2,(H,25,26)
• InChIKey: GTPXHZRVOZURPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.862693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8800929
• LogD (pH = 7.4): 3.8801177
• Log P: 3.880118
• 摩尔折射率: 109.7377 cm^3
• 极化性: 42.516914 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.18
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4