7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 643339
• 分子式: C25H27NO3S
• 平均质量: 421.55178
• 单一同位素质量: 421.17116473
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1cscc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1CCOC1)Cc1ccsc1
• InChI: InChI=1S/C25H27NO3S/c1-18-4-2-3-5-23(18)20-12-21-15-26(14-19-7-11-30-17-19)8-10-28-25(21)24(13-20)29-22-6-9-27-16-22/h2-5,7,11-13,17,22H,6,8-10,14-16H2,1H3
• InChIKey: CWZZLDMGWMPAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-4-(3-thienylmethyl)-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): 3.1823988
• LogD (pH = 7.4): 4.7343426
• Log P: 4.994563
• 摩尔折射率: 121.064 cm^3
• 极化性: 48.132374 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.59
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5