7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 729595
• 分子式: C30H26N4O4S
• 平均质量: 538.61684
• 单一同位素质量: 538.16747633
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1c(n3nccc3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C30H26N4O4S/c35-30(23-6-1-3-8-25(23)34-12-5-11-31-34)33-13-15-37-28-21(18-33)16-20(17-26(28)38-22-10-14-36-19-22)29-32-24-7-2-4-9-27(24)39-29/h1-9,11-12,16-17,22H,10,13-15,18-19H2
• InChIKey: DBTXEMZHISVMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[2-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[2-(1H-pyrazol-1-yl)benzoyl]-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): 4.660684
• LogD (pH = 7.4): 4.6608825
• Log P: 4.660885
• 摩尔折射率: 158.6439 cm^3
• 极化性: 58.879208 Å^3
• 极化表面积: 78.71 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: 7
• 质子供体: 0
• Log P: 5.26
• LOG S: -6.71
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5