4-methoxy-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 389707
• 分子式: C19H29N3O5S
• 平均质量: 411.51566
• 单一同位素质量: 411.18279204
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCN2OCCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C19H29N3O5S/c1-26-17-5-7-18(8-6-17)28(24,25)20-14-16-4-2-10-21(15-16)19(23)9-12-22-11-3-13-27-22/h5-8,16,20H,2-4,9-15H2,1H3
• InChIKey: MCLCXCYBOPAOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: N-({1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.030980222
• LogD (pH = 7.4): 0.030807583
• Log P: 0.031150375
• 摩尔折射率: 105.9943 cm^3
• 极化性: 42.243114 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.58
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6