9-methoxy-7-(4-methylphenyl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 668262
• 分子式: C22H23NO2S
• 平均质量: 365.48852
• 单一同位素质量: 365.14494998
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1sccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccs1)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO2S/c1-16-5-7-17(8-6-16)18-12-19-14-23(15-20-4-3-11-26-20)9-10-25-22(19)21(13-18)24-2/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: MOKDRZVNYNBXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(4-methylphenyl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(4-methylphenyl)-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(4-methylphenyl)-4-(2-thienylmethyl)-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): 3.1798341
• LogD (pH = 7.4): 4.8390875
• Log P: 5.225776
• 摩尔折射率: 107.238 cm^3
• 极化性: 42.66802 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.47
• LOG S: -4.79
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3