9-methoxy-7-(2-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 398616
• 分子式: C23H23NO4S
• 平均质量: 409.49802
• 单一同位素质量: 409.13477922
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(OC)cccc3)OC)OCC2)sc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(s1)C)c1ccccc1OC
• InChI: InChI=1S/C23H23NO4S/c1-15-8-9-21(29-15)23(25)24-10-11-28-22-17(14-24)12-16(13-20(22)27-3)18-6-4-5-7-19(18)26-2/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: TUHOIDROMSCGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(2-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(2-methoxyphenyl)-4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(2-methoxyphenyl)-4-[(5-methyl-2-thienyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5571404
• LogD (pH = 7.4): 4.5571404
• Log P: 4.5571404
• 摩尔折射率: 114.0454 cm^3
• 极化性: 44.629528 Å^3

Provided by Chembridge

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.71