2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 612123
• 分子式: C27H32N2O3S
• 平均质量: 464.61958
• 单一同位素质量: 464.21336389
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N(CC(=C)C)CC)cc1
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2)CC(=C)C
• InChI: InChI=1S/C27H32N2O3S/c1-4-29(16-20(2)3)27(30)18-32-25-10-9-21(15-22(25)17-28-11-13-31-14-12-28)24-19-33-26-8-6-5-7-23(24)26/h5-10,15,19H,2,4,11-14,16-18H2,1,3H3
• InChIKey: YGTAVQNCKUDVBX-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-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.548426
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4625027
• LogD (pH = 7.4): 4.458932
• Log P: 4.511533
• 摩尔折射率: 134.5082 cm^3
• 极化性: 54.55365 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 5.64
• LOG S: -4.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8