7-(morpholin-4-ylmethyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 527797
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C24H25N3O4/c28-24(21-15-23(31-25-21)19-4-2-1-3-5-19)27-10-13-30-22-7-6-18(14-20(22)17-27)16-26-8-11-29-12-9-26/h1-7,14-15H,8-13,16-17H2
• InChIKey: GDAGGMQQNNOFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-[(5-phenyl-3-isoxazolyl)carbonyl]-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): 1.6759754
• LogD (pH = 7.4): 2.6566503
• Log P: 2.7070336
• 摩尔折射率: 117.7375 cm^3
• 极化性: 45.863895 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.75
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4