4-(1,4-dithiepan-6-yl)-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 536811
• 分子式: C17H25NO2S2
• 平均质量: 339.5159
• 单一同位素质量: 339.13267105
• SMILES: N1(C2CSCCSC2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C17H25NO2S2/c1-19-16-4-2-3-14(9-16)10-17-11-18(5-6-20-17)15-12-21-7-8-22-13-15/h2-4,9,15,17H,5-8,10-13H2,1H3
• InChIKey: LDKHYMQFLYYXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-dithiepan-6-yl)-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-(1,4-dithiepan-6-yl)-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-(1,4-dithiepan-6-yl)-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.855593
• LogD (pH = 7.4): 2.4902081
• Log P: 2.8405087
• 摩尔折射率: 96.923 cm^3
• 极化性: 38.06853 Å^3
• 极化表面积: 21.7 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: 3.18
• LOG S: -3.11
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3