(2R)-2-[(3-methoxy-5-methylthiophen-2-yl)formamido]-3-methylbutanamide

• ChemBase编号: 372408
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: c1(C(=O)N[C@@H](C(=O)N)C(C)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N[C@@H](C(=O)N)C(C)C)C
• InChI: InChI=1S/C12H18N2O3S/c1-6(2)9(11(13)15)14-12(16)10-8(17-4)5-7(3)18-10/h5-6,9H,1-4H3,(H2,13,15)(H,14,16)/t9-/m1/s1
• InChIKey: UGMAVSUDPFRDJA-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(3-methoxy-5-methylthiophen-2-yl)formamido]-3-methylbutanamide
• IUPAC传统名: (2R)-2-[(3-methoxy-5-methylthiophen-2-yl)formamido]-3-methylbutanamide
• 别名: N~2~-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-D-valinamide

理论计算性质

JChem

• Acid pKa: 14.182612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5759332
• LogD (pH = 7.4): 1.5759332
• Log P: 1.5759332
• 摩尔折射率: 69.8388 cm^3
• 极化性: 26.603447 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.44
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5