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

• ChemBase编号: 592654
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)[C@H]2NC(=O)CC2)nc2c(s1)cccc2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C22H21N3O3S/c1-12-8-13-10-14(11-23-21(27)17-6-7-19(26)24-17)28-20(13)15(9-12)22-25-16-4-2-3-5-18(16)29-22/h2-5,8-9,14,17H,6-7,10-11H2,1H3,(H,23,27)(H,24,26)/t14?,17-/m0/s1
• InChIKey: TYFYSHNRQQFEOQ-JRZJBTRGSA-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}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.071432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9491076
• LogD (pH = 7.4): 2.9491036
• Log P: 2.9491866
• 摩尔折射率: 119.5522 cm^3
• 极化性: 44.03084 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.15
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4