7-(5-chloropyridin-2-yl)-4-[(2R)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 464373
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)[C@@H]2NCCC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C19H20ClN3O3/c20-14-3-4-15(22-10-14)12-8-13-11-23(19(25)16-2-1-5-21-16)6-7-26-18(13)17(24)9-12/h3-4,8-10,16,21,24H,1-2,5-7,11H2/t16-/m1/s1
• InChIKey: CEJGIUVWFRVCKX-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(2R)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(2R)-pyrrolidine-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-D-prolyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.297633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1467552
• LogD (pH = 7.4): -0.24182665
• Log P: 1.264402
• 摩尔折射率: 98.1797 cm^3
• 极化性: 39.544888 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.92
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2