1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 343395
• 分子式: C25H22N2O3S
• 平均质量: 430.51878
• 单一同位素质量: 430.13511357
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C25H22N2O3S/c1-29-23-13-19(20-11-18-4-2-3-5-22(18)26-14-20)12-21-15-27(7-8-30-25(21)23)24(28)10-17-6-9-31-16-17/h2-6,9,11-14,16H,7-8,10,15H2,1H3
• InChIKey: NGUBTWIGIRRMFY-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]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 9-methoxy-7-(3-quinolinyl)-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.060037
• LogD (pH = 7.4): 4.074148
• Log P: 4.0743313
• 摩尔折射率: 120.7145 cm^3
• 极化性: 49.02954 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.45
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3