3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(oxan-4-ylmethyl)propanamide

• ChemBase编号: 524118
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC1CCOCC1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCC1CCOCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-14-12-22(13-16-10-17(20)2-3-18(16)25-14)7-4-19(23)21-11-15-5-8-24-9-6-15/h2-3,10,14-15H,4-9,11-13H2,1H3,(H,21,23)
• InChIKey: NFYKVGOTSZFEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(oxan-4-ylmethyl)propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(oxan-4-ylmethyl)propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.017054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21006486
• LogD (pH = 7.4): 1.8292882
• Log P: 2.1595824
• 摩尔折射率: 99.1149 cm^3
• 极化性: 38.784508 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.94
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5