9-methoxy-7-(3-methoxyphenyl)-4-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 500416
• 分子式: C25H27NO3
• 平均质量: 389.48678
• 单一同位素质量: 389.19909373
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1cc(ccc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)C)c1cccc(c1)OC
• InChI: InChI=1S/C25H27NO3/c1-18-6-4-7-19(12-18)16-26-10-11-29-25-22(17-26)13-21(15-24(25)28-3)20-8-5-9-23(14-20)27-2/h4-9,12-15H,10-11,16-17H2,1-3H3
• InChIKey: WKNKYSBXCSIEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-[(3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-(3-methylbenzyl)-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): 2.9704258
• LogD (pH = 7.4): 4.6767807
• Log P: 5.155224
• 摩尔折射率: 116.8113 cm^3
• 极化性: 46.56805 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.76
• LOG S: -4.6
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3