4-(cyclopropylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 542155
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CC1CC1)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC1CC1)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C25H28N2O3/c1-16-11-21(26-24-20(16)5-4-6-22(24)28-2)18-12-19-15-27(14-17-7-8-17)9-10-30-25(19)23(13-18)29-3/h4-6,11-13,17H,7-10,14-15H2,1-3H3
• InChIKey: AOUSSQDCQJVOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclopropylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-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): 2.2613444
• LogD (pH = 7.4): 4.028876
• Log P: 4.7548327
• 摩尔折射率: 117.69 cm^3
• 极化性: 48.39332 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.62
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5