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

• ChemBase编号: 769708
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: N1(C(=O)C(n2cncc2)C)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(n1cncc1)C)c1cccs1
• InChI: InChI=1S/C20H21N3O3S/c1-14(23-6-5-21-13-23)20(24)22-7-8-26-19-16(12-22)10-15(11-17(19)25-2)18-4-3-9-27-18/h3-6,9-11,13-14H,7-8,12H2,1-2H3
• InChIKey: OUHPLGVAOWOTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-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: 2-(imidazol-1-yl)-1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-[2-(1H-imidazol-1-yl)propanoyl]-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9074025
• LogD (pH = 7.4): 2.3713486
• Log P: 2.427588
• 摩尔折射率: 103.6997 cm^3
• 极化性: 41.055588 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.49
• LOG S: -4.12
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4