N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-amine

• ChemBase编号: 857662
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H23N3O5S/c1-12-18(13(2)26-20-12)27(22,23)21-7-3-4-15(11-21)19-14-5-6-16-17(10-14)25-9-8-24-16/h5-6,10,15,19H,3-4,7-9,11H2,1-2H3
• InChIKey: QFKWTOVISSUALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8580131
• LogD (pH = 7.4): 0.9736084
• Log P: 0.9753017
• 摩尔折射率: 101.6439 cm^3
• 极化性: 38.748714 Å^3
• 极化表面积: 93.9 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: 7
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.68
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 3