2-[(4-methoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)morpholine

• ChemBase编号: 778930
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: N1(Cc2cscc2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1cscc1
• InChI: InChI=1S/C17H21NO2S/c1-19-16-4-2-14(3-5-16)10-17-12-18(7-8-20-17)11-15-6-9-21-13-15/h2-6,9,13,17H,7-8,10-12H2,1H3
• InChIKey: KCPYPOUZOLUUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)morpholine
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)morpholine
• 别名: 2-(4-methoxybenzyl)-4-(3-thienylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.755822
• LogD (pH = 7.4): 3.2045772
• Log P: 3.3918142
• 摩尔折射率: 86.282 cm^3
• 极化性: 33.544666 Å^3
• 极化表面积: 21.7 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: 3.54
• LOG S: -2.62
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4