1-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 736273
• 分子式: C29H30N2O4S
• 平均质量: 502.6245
• 单一同位素质量: 502.19262845
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1ccc(cc1)SC
• InChI: InChI=1S/C29H30N2O4S/c1-34-26-15-22(21-8-10-25(36-2)11-9-21)14-24-18-30(12-13-35-29(24)26)28(33)19-31-17-23(16-27(31)32)20-6-4-3-5-7-20/h3-11,14-15,23H,12-13,16-19H2,1-2H3
• InChIKey: TVOSLQKVHPDWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-{2-[9-methoxy-7-[4-(methylthio)phenyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.406782
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7742846
• LogD (pH = 7.4): 3.7742846
• Log P: 3.7742846
• 摩尔折射率: 142.8865 cm^3
• 极化性: 56.479572 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.11
• LOG S: -5.14
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4