4-[4-(furan-2-yl)benzoyl]-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 448265
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCOCC1)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H26N2O4/c28-25(21-6-4-20(5-7-21)23-2-1-12-30-23)27-11-15-31-24-8-3-19(16-22(24)18-27)17-26-9-13-29-14-10-26/h1-8,12,16H,9-11,13-15,17-18H2
• InChIKey: YQNCSPFVXNFWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-yl)benzoyl]-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[4-(furan-2-yl)benzoyl]-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(2-furyl)benzoyl]-7-(4-morpholinylmethyl)-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): 2.0658236
• LogD (pH = 7.4): 3.0465
• Log P: 3.0968835
• 摩尔折射率: 119.1809 cm^3
• 极化性: 46.734085 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.17
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 4