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

• ChemBase编号: 362793
• 分子式: C24H27NO4S
• 平均质量: 425.54048
• 单一同位素质量: 425.16607935
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C24H27NO4S/c1-16-5-7-20-19(11-16)13-25(14-22(29-20)18-9-10-30-15-18)12-17-6-8-21(26-2)24(28-4)23(17)27-3/h5-11,15,22H,12-14H2,1-4H3
• InChIKey: KRBQUNSLLXYXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(thiophen-3-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-methyl-2-(thiophen-3-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-methyl-2-(3-thienyl)-4-(2,3,4-trimethoxybenzyl)-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): 3.3348055
• LogD (pH = 7.4): 4.7471886
• Log P: 4.915009
• 摩尔折射率: 119.5269 cm^3
• 极化性: 46.313614 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: 4.93
• LOG S: -4.73
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3