2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide

• ChemBase编号: 558592
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CC(=O)NC)C)cccc2OC
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H27N3O4/c1-15-10-19(26-23-18(15)6-5-7-20(23)29-3)16-11-17-13-27(14-22(28)25-2)8-9-31-24(17)21(12-16)30-4/h5-7,10-12H,8-9,13-14H2,1-4H3,(H,25,28)
• InChIKey: IDXLGEBXAUPODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide
• IUPAC传统名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
• 别名: 2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.327131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2512658
• LogD (pH = 7.4): 2.8521082
• Log P: 2.8689723
• 摩尔折射率: 118.5515 cm^3
• 极化性: 48.437843 Å^3
• 极化表面积: 72.92 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: 1
• Log P: 2.75
• LOG S: -4.62
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5