N-{3-[4-({3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide

• ChemBase编号: 507793
• 分子式: C24H34N4O5S
• 平均质量: 490.61556
• 单一同位素质量: 490.22499121
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2nc(oc2C)c2cc(NC(=O)CC(C)C)ccc2)C)CC1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)CCN(C1CCS(=O)(=O)C1)C)C)C
• InChI: InChI=1S/C24H34N4O5S/c1-16(2)12-23(30)26-19-7-5-6-18(13-19)24-27-21(17(3)33-24)14-25-22(29)8-10-28(4)20-9-11-34(31,32)15-20/h5-7,13,16,20H,8-12,14-15H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: FWDMDCVRZPRHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide
• IUPAC传统名: N-{3-[4-({3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide
• 别名: N-{3-[4-({[N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.4783535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.83181995
• LogD (pH = 7.4): 0.5776247
• Log P: 0.7439845
• 摩尔折射率: 141.7326 cm^3
• 极化性: 51.534554 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.07
• LOG S: -4.16
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 9