7-(5-chloropyridin-2-yl)-4-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 780361
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1ccc(o1)C
• InChI: InChI=1S/C20H19ClN2O3/c1-13-2-4-17(26-13)12-23-6-7-25-20-15(11-23)8-14(9-19(20)24)18-5-3-16(21)10-22-18/h2-5,8-10,24H,6-7,11-12H2,1H3
• InChIKey: AOIMVUCMWMQPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(5-methylfuran-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-[(5-methyl-2-furyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.456875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.394244
• LogD (pH = 7.4): 3.5899549
• Log P: 3.68561
• 摩尔折射率: 100.6411 cm^3
• 极化性: 39.914047 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.41
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3