5-[1-(2,6-dimethylhept-5-en-1-yl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 696452
• 分子式: C28H37N3O3S
• 平均质量: 495.67668
• 单一同位素质量: 495.25556306
• SMILES: c1(C(=O)N(Cc2ncsc2)C)oc2c(c1)cc(C1(CCN(CC1)CC(CCC=C(C)C)C)O)cc2
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cscn1)C)CCC=C(C)C
• InChI: InChI=1S/C28H37N3O3S/c1-20(2)6-5-7-21(3)16-31-12-10-28(33,11-13-31)23-8-9-25-22(14-23)15-26(34-25)27(32)30(4)17-24-18-35-19-29-24/h6,8-9,14-15,18-19,21,33H,5,7,10-13,16-17H2,1-4H3
• InChIKey: NNSMAYQOHOVLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-dimethylhept-5-en-1-yl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2,6-dimethylhept-5-en-1-yl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,6-dimethyl-5-hepten-1-yl)-4-hydroxy-4-piperidinyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.917019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5125562
• LogD (pH = 7.4): 1.7837156
• Log P: 3.902343
• 摩尔折射率: 142.6506 cm^3
• 极化性: 55.546543 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.61
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 9