1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 837486
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1ccc(n1)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H26N4O3/c1-18-7-9-30(28-18)10-8-25(31)29-11-12-33-26-22(17-29)14-20(15-24(26)32-2)21-13-19-5-3-4-6-23(19)27-16-21/h3-7,9,13-16H,8,10-12,17H2,1-2H3
• InChIKey: SVGAFDRBTONSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 9-methoxy-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.914998
• LogD (pH = 7.4): 2.9301705
• Log P: 2.9303672
• 摩尔折射率: 136.58 cm^3
• 极化性: 50.795795 Å^3
• 极化表面积: 69.48 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: 3.5
• LOG S: -5.37
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4