3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(morpholin-4-yl)propyl]propanamide

• ChemBase编号: 328719
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c12c(OC(CN(C1)CCC(=O)NCCCN1CCOCC1)C)ccc(c2)C
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(C)cc2)NCCCN1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-17-4-5-20-19(14-17)16-24(15-18(2)27-20)9-6-21(25)22-7-3-8-23-10-12-26-13-11-23/h4-5,14,18H,3,6-13,15-16H2,1-2H3,(H,22,25)
• InChIKey: XCUUUMPARLSXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(morpholin-4-yl)propyl]propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(4-morpholinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.876193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8192563
• LogD (pH = 7.4): 0.3093492
• Log P: 1.507276
• 摩尔折射率: 108.0168 cm^3
• 极化性: 42.042294 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.55
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7