1-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 379503
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCOCC1)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H29N3O4/c29-24-2-1-9-28(24)22-6-4-20(5-7-22)25(30)27-12-15-32-23-8-3-19(16-21(23)18-27)17-26-10-13-31-14-11-26/h3-8,16H,1-2,9-15,17-18H2
• InChIKey: WBSLASMCRIPCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.687131
• LogD (pH = 7.4): 1.6678073
• Log P: 1.7181909
• 摩尔折射率: 122.528 cm^3
• 极化性: 46.754967 Å^3
• 极化表面积: 62.32 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: 2.76
• LOG S: -2.15
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4