2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 607587
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N(Cc2occc2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccco1)C)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C27H28N2O4S/c1-28(17-22-5-4-12-32-22)27(30)18-33-25-9-8-20(15-21(25)16-29-10-13-31-14-11-29)24-19-34-26-7-3-2-6-23(24)26/h2-9,12,15,19H,10-11,13-14,16-18H2,1H3
• InChIKey: MYQNHOMKIMZANN-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-(furan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-(2-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.554852
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9158034
• LogD (pH = 7.4): 3.9122326
• Log P: 3.9648335
• 摩尔折射率: 133.3184 cm^3
• 极化性: 53.847694 Å^3
• 极化表面积: 55.15 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: 0
• Log P: 4.82
• LOG S: -3.79
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 8