3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1,4-dioxan-2-ylmethyl)propanamide

• ChemBase编号: 340931
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: c12c(CN(CCC(=O)NCC3OCCOC3)CC(O1)CC)ccc(c2)Cl
• Canonical SMILES: CCC1CN(CCC(=O)NCC2COCCO2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C19H27ClN2O4/c1-2-16-12-22(11-14-3-4-15(20)9-18(14)26-16)6-5-19(23)21-10-17-13-24-7-8-25-17/h3-4,9,16-17H,2,5-8,10-13H2,1H3,(H,21,23)
• InChIKey: PEBJKXPKRZKERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• 别名: 3-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(1,4-dioxan-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.854239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0698909
• LogD (pH = 7.4): 1.6175368
• Log P: 2.054609
• 摩尔折射率: 100.1336 cm^3
• 极化性: 39.509735 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.33
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5