(2S)-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide

• ChemBase编号: 864627
• 分子式: C21H25ClN2O3S
• 平均质量: 420.9528
• 单一同位素质量: 420.12744135
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)[C@@H](NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1)NC(=O)C)C
• InChI: InChI=1S/C21H25ClN2O3S/c1-12(2)6-19(24-13(3)25)21(26)23-10-17-8-16-7-15(14-4-5-28-11-14)9-18(22)20(16)27-17/h4-5,7,9,11-12,17,19H,6,8,10H2,1-3H3,(H,23,26)(H,24,25)/t17?,19-/m0/s1
• InChIKey: XSHJIUOJEBJUCA-NNBQYGFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• IUPAC传统名: (2S)-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• 别名: N~2~-acetyl-N~1~-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 12.118555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.686396
• LogD (pH = 7.4): 3.6863887
• Log P: 3.6863961
• 摩尔折射率: 110.9124 cm^3
• 极化性: 44.43391 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -5.17
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6