2-[4-(1-benzothiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)phenoxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 614368
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCCC2)c(OCC(=O)NCc2onc(c2)C)cc1
• Canonical SMILES: O=C(NCc1onc(c1)C)COc1ccc(cc1CN1CCCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H27N3O3S/c1-18-12-21(32-28-18)14-27-26(30)16-31-24-9-8-19(13-20(24)15-29-10-4-5-11-29)23-17-33-25-7-3-2-6-22(23)25/h2-3,6-9,12-13,17H,4-5,10-11,14-16H2,1H3,(H,27,30)
• InChIKey: XMUCIWYSYRITFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)phenoxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(pyrrolidin-1-ylmethyl)phenoxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(1-pyrrolidinylmethyl)phenoxy]-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.879975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63075906
• LogD (pH = 7.4): 2.3044035
• Log P: 3.7211256
• 摩尔折射率: 130.4083 cm^3
• 极化性: 52.19389 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.53
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8