4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 419201
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(S(=O)(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)nc(n(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C20H23N3O4S/c1-14-21-20(13-22(14)2)28(24,25)23-8-9-27-19(12-23)17-5-4-16-11-18(26-3)7-6-15(16)10-17/h4-7,10-11,13,19H,8-9,12H2,1-3H3
• InChIKey: RVWWWJUZAFDVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-(1,2-dimethylimidazol-4-ylsulfonyl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2437513
• LogD (pH = 7.4): 2.2468624
• Log P: 2.2469022
• 摩尔折射率: 106.8857 cm^3
• 极化性: 42.892044 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.82
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3