7-(1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 499985
• 分子式: C28H26N2O5S
• 平均质量: 502.58144
• 单一同位素质量: 502.15624294
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C28H26N2O5S/c1-32-21-8-6-18(7-9-21)28(31)30-11-13-34-26-20(16-30)14-19(15-24(26)35-22-10-12-33-17-22)27-29-23-4-2-3-5-25(23)36-27/h2-9,14-15,22H,10-13,16-17H2,1H3
• InChIKey: XIVYWQVGNAGFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-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): 4.4172506
• LogD (pH = 7.4): 4.417393
• Log P: 4.417395
• 摩尔折射率: 146.7454 cm^3
• 极化性: 54.31197 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.52
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 4