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

• ChemBase编号: 482690
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C19H21N3O4S/c1-21-12-19(20-13-21)27(23,24)22-7-8-26-18(11-22)16-4-3-15-10-17(25-2)6-5-14(15)9-16/h3-6,9-10,12-13,18H,7-8,11H2,1-2H3
• InChIKey: FDMLMTGOJGAFIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.123099
• LogD (pH = 7.4): 2.1238282
• Log P: 2.1238375
• 摩尔折射率: 102.445 cm^3
• 极化性: 41.129345 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: 1.9
• LOG S: -3.65
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3