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

• ChemBase编号: 718313
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1c(OC)cccc1OC
• InChI: InChI=1S/C22H25NO5/c1-25-17-5-4-6-18(26-2)20(17)15-11-16-13-23(22(24)14-7-8-14)9-10-28-21(16)19(12-15)27-3/h4-6,11-12,14H,7-10,13H2,1-3H3
• InChIKey: OIAINGSGGIHSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopropanecarbonyl-7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylcarbonyl)-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): 2.7663484
• LogD (pH = 7.4): 2.7663486
• Log P: 2.7663486
• 摩尔折射率: 105.2911 cm^3
• 极化性: 42.141575 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: 1.79
• LOG S: -3.43
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2