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

• ChemBase编号: 455357
• 分子式: C24H27NO4S
• 平均质量: 425.54048
• 单一同位素质量: 425.16607935
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)cc(c1)OC)c1ccc(s1)C
• InChI: InChI=1S/C24H27NO4S/c1-16-5-6-23(30-16)18-11-19-15-25(7-8-29-24(19)22(12-18)28-4)14-17-9-20(26-2)13-21(10-17)27-3/h5-6,9-13H,7-8,14-15H2,1-4H3
• InChIKey: WJQRRRVFPFROOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5589623
• LogD (pH = 7.4): 4.803385
• Log P: 4.90714
• 摩尔折射率: 120.1795 cm^3
• 极化性: 47.671227 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.71
• LOG S: -4.76
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3