N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 338442
• 分子式: C25H20ClN3O4
• 平均质量: 461.897
• 单一同位素质量: 461.11423382
• SMILES: o1c(C(=O)NCC2Oc3c(cc(cc3Cl)c3cncnc3)C2)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C25H20ClN3O4/c1-31-19-4-2-15(3-5-19)22-6-7-23(33-22)25(30)29-13-20-9-17-8-16(10-21(26)24(17)32-20)18-11-27-14-28-12-18/h2-8,10-12,14,20H,9,13H2,1H3,(H,29,30)
• InChIKey: ANMNIINAWAUMQJ-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-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.548302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5888045
• LogD (pH = 7.4): 3.5888286
• Log P: 3.5888288
• 摩尔折射率: 124.0382 cm^3
• 极化性: 49.605446 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.49
• LOG S: -7.04
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5