(2R)-2-[(3-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]propanamide

• ChemBase编号: 611907
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: C(=O)(N[C@@H](C(=O)N)C)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: C[C@H](C(=O)N)NC(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C16H19N3O2S/c1-10-6-7-22-14(10)9-18-13-5-3-4-12(8-13)16(21)19-11(2)15(17)20/h3-8,11,18H,9H2,1-2H3,(H2,17,20)(H,19,21)/t11-/m1/s1
• InChIKey: MTRBZURZKGWOGS-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(3-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]propanamide
• IUPAC传统名: (2R)-2-[(3-{[(3-methylthiophen-2-yl)methyl]amino}phenyl)formamido]propanamide
• 别名: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 15.048525
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9100901
• LogD (pH = 7.4): 1.9109106
• Log P: 1.9109211
• 摩尔折射率: 89.1713 cm^3
• 极化性: 32.897587 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.74
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6