N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 403586
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c1(sc(cc1)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C19H16ClN3O2S/c1-11-2-3-17(26-11)19(24)23-9-15-5-13-4-12(6-16(20)18(13)25-15)14-7-21-10-22-8-14/h2-4,6-8,10,15H,5,9H2,1H3,(H,23,24)
• InChIKey: YBNSOCIRRXLFGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6777449
• LogD (pH = 7.4): 3.677769
• Log P: 3.6777692
• 摩尔折射率: 102.1166 cm^3
• 极化性: 39.710564 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: 3.58
• LOG S: -6.2
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4