7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 718796
• 分子式: C25H24ClNO3S
• 平均质量: 453.98096
• 单一同位素质量: 453.11654231
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)C1CCC1
• InChI: InChI=1S/C25H24ClNO3S/c26-22-6-2-5-19(12-22)20-11-21-14-27(25(28)18-3-1-4-18)8-9-29-24(21)23(13-20)30-15-17-7-10-31-16-17/h2,5-7,10-13,16,18H,1,3-4,8-9,14-15H2
• InChIKey: GISKONAPMQIZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(cyclobutylcarbonyl)-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.635219
• LogD (pH = 7.4): 5.6352196
• Log P: 5.6352196
• 摩尔折射率: 123.4889 cm^3
• 极化性: 49.04347 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.6
• LOG S: -6.7
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5