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

• ChemBase编号: 857207
• 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)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cscc1)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO2S/c1-16-3-5-18(6-4-16)19-11-20-14-23(13-17-7-10-26-15-17)8-9-25-22(20)21(12-19)24-2/h3-7,10-12,15H,8-9,13-14H2,1-2H3
• InChIKey: YTLCHFYFIJFKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(4-methylphenyl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(4-methylphenyl)-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(4-methylphenyl)-4-(3-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): 3.2700422
• LogD (pH = 7.4): 4.8278794
• Log P: 5.093337
• 摩尔折射率: 107.4539 cm^3
• 极化性: 42.665283 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: -4.77
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3