6-methoxy-3-{2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 615457
• 分子式: C25H24N2O5S
• 平均质量: 464.53346
• 单一同位素质量: 464.14059288
• SMILES: C1(=O)Nc2c(C1CC(=O)N1Cc3c(c(cc(c4sccc4)c3)OC)OCC1)ccc(c2)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1C(=O)Nc2c1ccc(c2)OC)c1cccs1
• InChI: InChI=1S/C25H24N2O5S/c1-30-17-5-6-18-19(25(29)26-20(18)12-17)13-23(28)27-7-8-32-24-16(14-27)10-15(11-21(24)31-2)22-4-3-9-33-22/h3-6,9-12,19H,7-8,13-14H2,1-2H3,(H,26,29)
• InChIKey: LLSYWYVZWBIRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 6-methoxy-3-{2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,3-dihydroindol-2-one
• 别名: 6-methoxy-3-{2-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.607932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8840806
• LogD (pH = 7.4): 2.884078
• Log P: 2.8840806
• 摩尔折射率: 126.1007 cm^3
• 极化性: 49.072563 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 3.68
• LOG S: -5.35
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3