7-(1,3-benzothiazol-2-yl)-4-[(5-chlorothiophen-2-yl)sulfonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 439014
• 分子式: C24H21ClN2O5S3
• 平均质量: 549.08194
• 单一同位素质量: 548.03011246
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC2CCOC2)OCC1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H21ClN2O5S3/c25-21-5-6-22(34-21)35(28,29)27-8-10-31-23-16(13-27)11-15(12-19(23)32-17-7-9-30-14-17)24-26-18-3-1-2-4-20(18)33-24/h1-6,11-12,17H,7-10,13-14H2
• InChIKey: BYCFTGFDMXTVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(5-chlorothiophen-2-yl)sulfonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(5-chlorothiophen-2-ylsulfonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(5-chloro-2-thienyl)sulfonyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.046791
• LogD (pH = 7.4): 5.0469337
• Log P: 5.0469356
• 摩尔折射率: 143.5921 cm^3
• 极化性: 54.907303 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.47
• LOG S: -4.77
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4