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

• ChemBase编号: 497211
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCc2onc(c2)C)cc1
• Canonical SMILES: O=C(NCc1onc(c1)C)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H27N3O4S/c1-18-12-21(33-28-18)14-27-26(30)16-32-24-7-6-19(13-20(24)15-29-8-10-31-11-9-29)23-17-34-25-5-3-2-4-22(23)25/h2-7,12-13,17H,8-11,14-16H2,1H3,(H,27,30)
• InChIKey: IBQAHNQZUSJWAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.814968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0477886
• LogD (pH = 7.4): 3.0442245
• Log P: 3.0968275
• 摩尔折射率: 131.9418 cm^3
• 极化性: 52.87411 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.65
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8