1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 368036
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)CCn1nc(cc1)C)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1ccc(n1)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H24N4O3S/c1-16-7-9-28(26-16)10-8-22(29)27-11-12-31-23-18(15-27)13-17(14-20(23)30-2)24-25-19-5-3-4-6-21(19)32-24/h3-7,9,13-14H,8,10-12,15H2,1-2H3
• InChIKey: DYLBPSAKXOJRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-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): 3.2892637
• LogD (pH = 7.4): 3.290468
• Log P: 3.2904835
• 摩尔折射率: 143.6948 cm^3
• 极化性: 48.777546 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.4
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4