N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 385455
• 分子式: C21H20ClN3O2S
• 平均质量: 413.9204
• 单一同位素质量: 413.09647558
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)CCCc1sccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1)CCCc1cccs1
• InChI: InChI=1S/C21H20ClN3O2S/c22-18-11-14(19-13-23-6-7-24-19)9-15-10-16(27-21(15)18)12-25-20(26)5-1-3-17-4-2-8-28-17/h2,4,6-9,11,13,16H,1,3,5,10,12H2,(H,25,26)
• InChIKey: NTOOKJOWQPUKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.524673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.775221
• LogD (pH = 7.4): 3.7752268
• Log P: 3.775227
• 摩尔折射率: 109.1176 cm^3
• 极化性: 43.661453 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.32
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7