2-methyl-1-{5-[2-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl}propan-1-one

• ChemBase编号: 431523
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: s1c(ccc1c1c(CN2CCOCC2)cccc1)C(=O)C(C)C
• Canonical SMILES: O=C(c1ccc(s1)c1ccccc1CN1CCOCC1)C(C)C
• InChI: InChI=1S/C19H23NO2S/c1-14(2)19(21)18-8-7-17(23-18)16-6-4-3-5-15(16)13-20-9-11-22-12-10-20/h3-8,14H,9-13H2,1-2H3
• InChIKey: ZOOZJCYZCRGWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{5-[2-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{5-[2-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl}propan-1-one
• 别名: 2-methyl-1-{5-[2-(morpholin-4-ylmethyl)phenyl]-2-thienyl}propan-1-one

理论计算性质

JChem

• Acid pKa: 16.11236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3123724
• LogD (pH = 7.4): 4.030069
• Log P: 4.054125
• 摩尔折射率: 95.0896 cm^3
• 极化性: 38.07822 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.98
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5