2-[(3-methoxyphenyl)methyl]-4-(5-methylthiophene-2-carbonyl)morpholine

• ChemBase编号: 825818
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)sc(cc1)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C18H21NO3S/c1-13-6-7-17(23-13)18(20)19-8-9-22-16(12-19)11-14-4-3-5-15(10-14)21-2/h3-7,10,16H,8-9,11-12H2,1-2H3
• InChIKey: JQYPBKPRHUBDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-(5-methylthiophene-2-carbonyl)morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-(5-methylthiophene-2-carbonyl)morpholine
• 别名: 2-(3-methoxybenzyl)-4-[(5-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): 3.52671
• LogD (pH = 7.4): 3.52671
• Log P: 3.52671
• 摩尔折射率: 91.4515 cm^3
• 极化性: 34.88409 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: -4.19
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3