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

• ChemBase编号: 537258
• 分子式: C28H34N2O3S
• 平均质量: 478.64616
• 单一同位素质量: 478.22901396
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N(C2CCCCC2)C)cc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C28H34N2O3S/c1-29(23-7-3-2-4-8-23)28(31)19-33-26-12-11-21(17-22(26)18-30-13-15-32-16-14-30)25-20-34-27-10-6-5-9-24(25)27/h5-6,9-12,17,20,23H,2-4,7-8,13-16,18-19H2,1H3
• InChIKey: VKWXZWJYHNXIJB-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-cyclohexyl-N-methylacetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-cyclohexyl-N-methylacetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-cyclohexyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.58625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.930354
• LogD (pH = 7.4): 4.9267836
• Log P: 4.9793844
• 摩尔折射率: 137.3291 cm^3
• 极化性: 55.897625 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.97
• LOG S: -4.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7