1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 394635
• 分子式: C19H18ClN5O3
• 平均质量: 399.83092
• 单一同位素质量: 399.10981714
• SMILES: n1nn(cn1)CCC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H18ClN5O3/c20-16-3-1-2-13(9-16)14-8-15-11-24(6-7-28-19(15)17(26)10-14)18(27)4-5-25-12-21-22-23-25/h1-3,8-10,12,26H,4-7,11H2
• InChIKey: QZKYHERUQJNMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0510676
• LogD (pH = 7.4): 2.0486279
• Log P: 2.0510988
• 摩尔折射率: 116.9629 cm^3
• 极化性: 40.628326 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.81
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4