(2S)-N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidopropanamide

• ChemBase编号: 325491
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)[C@@H](NC(=O)C)C)nc2c(s1)cccc2
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C22H23N3O3S/c1-12-8-15-10-16(11-23-21(27)13(2)24-14(3)26)28-20(15)17(9-12)22-25-18-6-4-5-7-19(18)29-22/h4-9,13,16H,10-11H2,1-3H3,(H,23,27)(H,24,26)/t13-,16?/m0/s1
• InChIKey: SJACOQFZXIGDRI-KNVGNIICSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidopropanamide
• IUPAC传统名: (2S)-N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidopropanamide
• 别名: N~2~-acetyl-N~1~-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.497395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0789137
• LogD (pH = 7.4): 3.0789874
• Log P: 3.0789914
• 摩尔折射率: 121.4055 cm^3
• 极化性: 44.759342 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.79
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5