9-methoxy-4-[(3-methoxyphenyl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 379029
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)OC)c1ccc(s1)C
• InChI: InChI=1S/C23H25NO3S/c1-16-7-8-22(28-16)18-12-19-15-24(9-10-27-23(19)21(13-18)26-3)14-17-5-4-6-20(11-17)25-2/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: AVNUERVYCFZUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(3-methoxyphenyl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(3-methoxyphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(3-methoxybenzyl)-7-(5-methyl-2-thienyl)-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): 3.4759905
• LogD (pH = 7.4): 4.894101
• Log P: 5.064811
• 摩尔折射率: 113.7163 cm^3
• 极化性: 45.166386 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.62
• LOG S: -4.73
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3