7-(5-chloropyridin-2-yl)-4-(morpholine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 353322
• 分子式: C19H20ClN3O4
• 平均质量: 389.8328
• 单一同位素质量: 389.11423382
• SMILES: N1(C(=O)C2OCCNC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CNCCO1
• InChI: InChI=1S/C19H20ClN3O4/c20-14-1-2-15(22-9-14)12-7-13-11-23(4-6-27-18(13)16(24)8-12)19(25)17-10-21-3-5-26-17/h1-2,7-9,17,21,24H,3-6,10-11H2
• InChIKey: MTTPOBYKFCJHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(morpholine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(morpholine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(morpholin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.462347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.76309484
• LogD (pH = 7.4): 0.9300646
• Log P: 1.2783256
• 摩尔折射率: 99.7132 cm^3
• 极化性: 40.253597 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.35
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 2