(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 583822
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)[C@H](Cc1c[nH]cn1)N)c1cccs1
• InChI: InChI=1S/C20H22N4O3S/c1-26-17-8-13(18-3-2-6-28-18)7-14-11-24(4-5-27-19(14)17)20(25)16(21)9-15-10-22-12-23-15/h2-3,6-8,10,12,16H,4-5,9,11,21H2,1H3,(H,22,23)/t16-/m0/s1
• InChIKey: YETSSCQGBKZLHW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: (2S)-3-(1H-imidazol-4-yl)-1-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3936692
• LogD (pH = 7.4): 0.71389085
• Log P: 1.291357
• 摩尔折射率: 106.705 cm^3
• 极化性: 42.583855 Å^3
• 极化表面积: 93.47 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.43
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 5