N-cyclopentyl-5-(4-hydroxy-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 844356
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: n1(c2nccs2)c(CN2CCC(c3cc4cc(oc4cc3)C(=O)NC3CCCC3)(CC2)O)ccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccn1c1nccs1)NC1CCCC1
• InChI: InChI=1S/C27H30N4O3S/c32-25(29-21-4-1-2-5-21)24-17-19-16-20(7-8-23(19)34-24)27(33)9-13-30(14-10-27)18-22-6-3-12-31(22)26-28-11-15-35-26/h3,6-8,11-12,15-17,21,33H,1-2,4-5,9-10,13-14,18H2,(H,29,32)
• InChIKey: GWMFRPJRWFISID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(4-hydroxy-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(4-hydroxy-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-1-benzofuran-2-carboxamide
• 别名: N-cyclopentyl-5-(4-hydroxy-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.834037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1883729
• LogD (pH = 7.4): 2.9472628
• Log P: 3.6136494
• 摩尔折射率: 146.2457 cm^3
• 极化性: 53.164486 Å^3
• 极化表面积: 83.53 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: 2
• Log P: 3.23
• LOG S: -6.46
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6