1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 677558
• 分子式: C29H28N2O4S
• 平均质量: 500.60862
• 单一同位素质量: 500.17697839
• SMILES: c1(CC(=O)N2Cc3c(c(OC4c5c(CC4)cccc5)cc(c4sccc4)c3)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1)Cc1c(C)noc1C
• InChI: InChI=1S/C29H28N2O4S/c1-18-24(19(2)35-30-18)16-28(32)31-11-12-33-29-22(17-31)14-21(27-8-5-13-36-27)15-26(29)34-25-10-9-20-6-3-4-7-23(20)25/h3-8,13-15,25H,9-12,16-17H2,1-2H3
• InChIKey: GZWZLMDWHHFTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 4.8775096
• LogD (pH = 7.4): 4.8775563
• Log P: 4.877557
• 摩尔折射率: 139.9539 cm^3
• 极化性: 54.369324 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.21
• LOG S: -7.03
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5