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

• ChemBase编号: 512894
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1ccc(s1)C
• InChI: InChI=1S/C27H28N2O4S/c1-18-8-9-24(34-18)20-12-22-16-28(10-11-33-27(22)23(13-20)32-2)26(31)17-29-15-21(14-25(29)30)19-6-4-3-5-7-19/h3-9,12-13,21H,10-11,14-17H2,1-2H3
• InChIKey: WUFIGSBROCLAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[9-methoxy-7-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• 别名: 1-{2-[9-methoxy-7-(5-methyl-2-thienyl)-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): 3.5690763
• LogD (pH = 7.4): 3.5690763
• Log P: 3.5690763
• 摩尔折射率: 132.0738 cm^3
• 极化性: 52.00381 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.11
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4