4-cyclobutanecarbonyl-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 488155
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1cccs1
• InChI: InChI=1S/C19H21NO3S/c1-22-16-11-14(17-6-3-9-24-17)10-15-12-20(7-8-23-18(15)16)19(21)13-4-2-5-13/h3,6,9-11,13H,2,4-5,7-8,12H2,1H3
• InChIKey: AXPORUASCKGJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-9-methoxy-7-(2-thienyl)-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): 3.3034077
• LogD (pH = 7.4): 3.3034077
• Log P: 3.3034077
• 摩尔折射率: 93.8556 cm^3
• 极化性: 37.599125 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.0
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2