N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 590590
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1c(sc2c1CCC2)CCNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H23N3O2S/c23-18(20-9-8-19-21-15-5-3-7-17(15)25-19)13-22-10-11-24-16-6-2-1-4-14(16)12-22/h1-2,4,6H,3,5,7-13H2,(H,20,23)
• InChIKey: YLVQKLHYUSHCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.1349125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3274086
• LogD (pH = 7.4): 2.1547434
• Log P: 2.1876493
• 摩尔折射率: 98.1413 cm^3
• 极化性: 37.90786 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5