1-[7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 433427
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-12(2)19(23)22-6-7-25-18-14(11-22)8-13(9-17(18)24-3)16-5-4-15(20)10-21-16/h4-5,8-10,12H,6-7,11H2,1-3H3
• InChIKey: JRKSLQVPCJEYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloropyridin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 7-(5-chloro-2-pyridinyl)-4-isobutyryl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3171835
• LogD (pH = 7.4): 3.3176339
• Log P: 3.3176396
• 摩尔折射率: 96.4428 cm^3
• 极化性: 38.813927 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.96
• LOG S: -3.91
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 1