7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 624940
• 分子式: C29H27N3O3S2
• 平均质量: 529.67298
• 单一同位素质量: 529.14938374
• SMILES: n1(c2nccs2)c(CN2Cc3c(c(cc(c4csc5c4cccc5)c3)OC3CCOC3)OCC2)ccc1
• Canonical SMILES: C1OCC(C1)Oc1cc(cc2c1OCCN(C2)Cc1cccn1c1nccs1)c1csc2c1cccc2
• InChI: InChI=1S/C29H27N3O3S2/c1-2-6-27-24(5-1)25(19-37-27)20-14-21-16-31(17-22-4-3-9-32(22)29-30-8-13-36-29)10-12-34-28(21)26(15-20)35-23-7-11-33-18-23/h1-6,8-9,13-15,19,23H,7,10-12,16-18H2
• InChIKey: IANMQPVIZVJOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-(tetrahydro-3-furanyloxy)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3757334
• LogD (pH = 7.4): 5.678973
• Log P: 5.801287
• 摩尔折射率: 156.5687 cm^3
• 极化性: 58.965656 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.66
• LOG S: -5.12
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6