1-{3-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 444124
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCCC1=O)c1cccc(n1)OC
• InChI: InChI=1S/C27H27N3O5/c1-33-23-16-19(22-8-4-9-24(28-22)34-2)14-20-17-29(12-13-35-26(20)23)27(32)18-6-3-7-21(15-18)30-11-5-10-25(30)31/h3-4,6-9,14-16H,5,10-13,17H2,1-2H3
• InChIKey: PFACXCFKMCKQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.089509
• LogD (pH = 7.4): 3.089809
• Log P: 3.0898128
• 摩尔折射率: 130.758 cm^3
• 极化性: 51.14363 Å^3
• 极化表面积: 81.2 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: 6
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.13
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 3