7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 396673
• 分子式: C27H25ClN2O3
• 平均质量: 460.952
• 单一同位素质量: 460.15537035
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1c2ncccc2ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc2c1nccc2)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C27H25ClN2O3/c1-31-24-9-8-22(28)15-23(24)20-13-21-17-30(11-12-33-27(21)25(14-20)32-2)16-19-6-3-5-18-7-4-10-29-26(18)19/h3-10,13-15H,11-12,16-17H2,1-2H3
• InChIKey: SMWYCFQQHRLFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(8-quinolinylmethyl)-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): 3.2381725
• LogD (pH = 7.4): 4.9388685
• Log P: 5.4035015
• 摩尔折射率: 130.4962 cm^3
• 极化性: 53.255726 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 5.43
• LOG S: -5.55
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3