methyl (2S)-1-{[4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 827580
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3nccs3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1nccs1
• InChI: InChI=1S/C20H25N3O3S/c1-25-20(24)17-3-2-7-23(17)12-15-4-5-18-16(11-15)13-22(8-9-26-18)14-19-21-6-10-27-19/h4-6,10-11,17H,2-3,7-9,12-14H2,1H3/t17-/m0/s1
• InChIKey: BTURJMJWGJTJTL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67424124
• LogD (pH = 7.4): 2.1442509
• Log P: 2.2249067
• 摩尔折射率: 104.9256 cm^3
• 极化性: 40.99583 Å^3
• 极化表面积: 54.9 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.51
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5