4-(3-chlorobenzoyl)-7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 372557
• 分子式: C25H24ClNO5
• 平均质量: 453.91476
• 单一同位素质量: 453.13430055
• SMILES: N1(C(=O)c2cc(Cl)ccc2)Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)Cl)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H24ClNO5/c1-29-20-8-5-9-21(30-2)23(20)17-12-18-15-27(10-11-32-24(18)22(14-17)31-3)25(28)16-6-4-7-19(26)13-16/h4-9,12-14H,10-11,15H2,1-3H3
• InChIKey: DYLBLCPPSBTVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorobenzoyl)-7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chlorobenzoyl)-7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-chlorobenzoyl)-7-(2,6-dimethoxyphenyl)-9-methoxy-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): 4.4447713
• LogD (pH = 7.4): 4.4447713
• Log P: 4.4447713
• 摩尔折射率: 123.3672 cm^3
• 极化性: 48.587482 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.39
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2