4-(4-ethenylbenzoyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 512653
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2ccc(C=C)cc2)Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C23H26N2O3/c1-2-18-3-6-20(7-4-18)23(26)25-11-14-28-22-8-5-19(15-21(22)17-25)16-24-9-12-27-13-10-24/h2-8,15H,1,9-14,16-17H2
• InChIKey: CYPWONPCUHFUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethenylbenzoyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(4-ethenylbenzoyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-(4-vinylbenzoyl)-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): 2.0950537
• LogD (pH = 7.4): 3.07573
• Log P: 3.1261134
• 摩尔折射率: 111.3401 cm^3
• 极化性: 42.431446 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.48
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4