4-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 854831
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H24N2O5S/c1-25-17-7-6-14-11-16(5-4-15(14)12-17)18-13-21(8-9-26-18)19(22)3-2-10-27(20,23)24/h4-7,11-12,18H,2-3,8-10,13H2,1H3,(H2,20,23,24)
• InChIKey: ZFPAMUVPUQVYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6585514
• LogD (pH = 7.4): 0.65853244
• Log P: 0.6585517
• 摩尔折射率: 101.616 cm^3
• 极化性: 41.56239 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.68
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 6