7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 795655
• 分子式: C20H18ClNO3
• 平均质量: 355.81482
• 单一同位素质量: 355.09752112
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cocc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cocc1
• InChI: InChI=1S/C20H18ClNO3/c21-18-3-1-2-15(9-18)16-8-17-12-22(11-14-4-6-24-13-14)5-7-25-20(17)19(23)10-16/h1-4,6,8-10,13,23H,5,7,11-12H2
• InChIKey: IRBRNISXBBFHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(3-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.642771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.142972
• LogD (pH = 7.4): 4.3106823
• Log P: 4.3978696
• 摩尔折射率: 98.1428 cm^3
• 极化性: 39.02821 Å^3
• 极化表面积: 45.84 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.82
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3