N-{2-[5-methyl-4-({methyl[3-(5-methylfuran-2-yl)butyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide

• ChemBase编号: 848507
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: c1(nc(c(o1)C)CN(CCC(c1oc(cc1)C)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C22H29N3O4S/c1-15(21-11-10-16(2)28-21)12-13-25(4)14-20-17(3)29-22(23-20)18-8-6-7-9-19(18)24-30(5,26)27/h6-11,15,24H,12-14H2,1-5H3
• InChIKey: UOTZOBJXVQLBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-4-({methyl[3-(5-methylfuran-2-yl)butyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• IUPAC传统名: N-{2-[5-methyl-4-({methyl[3-(5-methylfuran-2-yl)butyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• 别名: N-{2-[5-methyl-4-({methyl[3-(5-methyl-2-furyl)butyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.3874445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028251901
• LogD (pH = 7.4): 1.5827606
• Log P: 1.7065368
• 摩尔折射率: 127.8572 cm^3
• 极化性: 46.22155 Å^3
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.12
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 8