7-methyl-2-(thiophen-3-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 387609
• 分子式: C24H27NO4S
• 平均质量: 425.54048
• 单一同位素质量: 425.16607935
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C24H27NO4S/c1-16-5-6-20-19(9-16)13-25(14-23(29-20)18-7-8-30-15-18)12-17-10-21(26-2)24(28-4)22(11-17)27-3/h5-11,15,23H,12-14H2,1-4H3
• InChIKey: QDJNMXUXILEZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(thiophen-3-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-methyl-2-(thiophen-3-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-methyl-2-(3-thienyl)-4-(3,4,5-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2038777
• LogD (pH = 7.4): 4.698877
• Log P: 4.915009
• 摩尔折射率: 119.5269 cm^3
• 极化性: 46.313408 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.87
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3