1-{3-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 489509
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCCC1=O)c1cccc(c1)OC
• InChI: InChI=1S/C28H28N2O5/c1-33-24-9-4-6-19(16-24)21-14-22-18-29(12-13-35-27(22)25(17-21)34-2)28(32)20-7-3-8-23(15-20)30-11-5-10-26(30)31/h3-4,6-9,14-17H,5,10-13,18H2,1-2H3
• InChIKey: YOQRQWWYVARGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[9-methoxy-7-(3-methoxyphenyl)-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): 3.3271773
• LogD (pH = 7.4): 3.3271773
• Log P: 3.3271773
• 摩尔折射率: 132.9734 cm^3
• 极化性: 52.031662 Å^3
• 极化表面积: 68.31 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: 4.92
• LOG S: -5.25
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3