8-methoxy-2-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 568288
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(ncc(s1)CN1Cc2c(OC(C1)C)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2S/c1-15-12-23(13-17-8-9-18(24-2)10-20(17)25-15)14-19-11-22-21(26-19)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: LRTPJLLHJIFLDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.83
• 极化表面积: 34.59 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6049995
• LogD (pH = 7.4): 4.139389
• Log P: 4.3848257
• 摩尔折射率: 114.6836 cm^3
• 极化性: 41.172543 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4