4-cyclopentyl-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 559777
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: c12c(c(cc(c2)c2ccc(cc2)OC)OC)OCCN(C1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H27NO3/c1-24-20-9-7-16(8-10-20)17-13-18-15-23(19-5-3-4-6-19)11-12-26-22(18)21(14-17)25-2/h7-10,13-14,19H,3-6,11-12,15H2,1-2H3
• InChIKey: YWTRKDGYBHCOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopentyl-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-cyclopentyl-9-methoxy-7-(4-methoxyphenyl)-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): 1.426222
• LogD (pH = 7.4): 3.1831393
• Log P: 4.2720313
• 摩尔折射率: 103.5707 cm^3
• 极化性: 41.81487 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.25
• LOG S: -3.76
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2