2-[(4-methoxyphenyl)methyl]-4-(3-methylthiophene-2-carbonyl)morpholine

• ChemBase编号: 689529
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: C(=O)(c1c(ccs1)C)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H21NO3S/c1-13-7-10-23-17(13)18(20)19-8-9-22-16(12-19)11-14-3-5-15(21-2)6-4-14/h3-7,10,16H,8-9,11-12H2,1-2H3
• InChIKey: ZKAOPCJYQNIKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-(3-methylthiophene-2-carbonyl)morpholine
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-(3-methylthiophene-2-carbonyl)morpholine
• 别名: 2-(4-methoxybenzyl)-4-[(3-methyl-2-thienyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3942707
• LogD (pH = 7.4): 3.3942707
• Log P: 3.3942707
• 摩尔折射率: 91.4364 cm^3
• 极化性: 34.880398 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.01
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3