2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(cyclopropylmethyl)-N-propylacetamide

• ChemBase编号: 498747
• 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(CC2CC2)CCC)cc1
• Canonical SMILES: CCCN(C(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2)CC1CC1
• InChI: InChI=1S/C28H34N2O3S/c1-2-11-30(17-21-7-8-21)28(31)19-33-26-10-9-22(16-23(26)18-29-12-14-32-15-13-29)25-20-34-27-6-4-3-5-24(25)27/h3-6,9-10,16,20-21H,2,7-8,11-15,17-19H2,1H3
• InChIKey: IEQZSGYHVAXHJM-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-(cyclopropylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(cyclopropylmethyl)-N-propylacetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-(cyclopropylmethyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 16.58374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7909913
• LogD (pH = 7.4): 4.7874207
• Log P: 4.8400216
• 摩尔折射率: 137.5295 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: 10
• 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: -4.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8