7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 353940
• 分子式: C31H33N3O4S
• 平均质量: 543.67642
• 单一同位素质量: 543.21917755
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C31H33N3O4S/c1-22-9-10-29(39-22)25-17-26-20-33(31(35)24-7-4-6-23(16-24)19-34-12-5-11-32-34)13-15-37-30(26)28(18-25)38-21-27-8-2-3-14-36-27/h4-7,9-12,16-18,27H,2-3,8,13-15,19-21H2,1H3
• InChIKey: OCQLZGRFGGWHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-[3-(pyrazol-1-ylmethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-methyl-2-thienyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 5.5944457
• LogD (pH = 7.4): 5.5945673
• Log P: 5.5945687
• 摩尔折射率: 163.9539 cm^3
• 极化性: 59.430958 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.62
• LOG S: -8.3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7