4-cyclobutanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 407703
• 分子式: C25H31NO4S
• 平均质量: 441.58294
• 单一同位素质量: 441.19737948
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)C1CCC1
• InChI: InChI=1S/C25H31NO4S/c1-17-8-9-23(31-17)19-13-20-15-26(25(27)18-5-4-6-18)10-12-29-24(20)22(14-19)30-16-21-7-2-3-11-28-21/h8-9,13-14,18,21H,2-7,10-12,15-16H2,1H3
• InChIKey: SSQZDAPIQUBUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-7-(5-methyl-2-thienyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.812426
• LogD (pH = 7.4): 4.812426
• Log P: 4.812426
• 摩尔折射率: 121.7676 cm^3
• 极化性: 48.53124 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -6.13
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5