2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 331815
• 分子式: C33H37N3O4S
• 平均质量: 571.72958
• 单一同位素质量: 571.25047768
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N2CCN(c3c(OCC)cccc3)CC2)cc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C33H37N3O4S/c1-2-39-31-9-5-4-8-29(31)35-13-15-36(16-14-35)33(37)23-40-30-12-11-25(21-26(30)22-34-17-19-38-20-18-34)28-24-41-32-10-6-3-7-27(28)32/h3-12,21,24H,2,13-20,22-23H2,1H3
• InChIKey: KMUJCIAIIDHUQS-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]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
• 别名: 4-(5-(1-benzothien-3-yl)-2-{2-[4-(2-ethoxyphenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0682406
• LogD (pH = 7.4): 5.0648866
• Log P: 5.1174903
• 摩尔折射率: 164.0753 cm^3
• 极化性: 65.45445 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.64
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7