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

• ChemBase编号: 315949
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)Cc1cscc1)c1ncccn1
• Canonical SMILES: O=C(Cc1cscc1)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C19H16ClN3O2S/c20-14-7-13-8-15(10-23-17(24)6-12-2-5-26-11-12)25-18(13)16(9-14)19-21-3-1-4-22-19/h1-5,7,9,11,15H,6,8,10H2,(H,23,24)
• InChIKey: OVDIPCKJPNHTRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4807277
• LogD (pH = 7.4): 3.4807396
• Log P: 3.4807396
• 摩尔折射率: 111.6025 cm^3
• 极化性: 39.304398 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.08
• LOG S: -5.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5