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

• ChemBase编号: 757706
• 分子式: C21H32ClN3O3
• 平均质量: 409.95008
• 单一同位素质量: 409.21321958
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(N1CCOCC1)(C)C)C)ccc(c2)Cl
• Canonical SMILES: O=C(NCC(N1CCOCC1)(C)C)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C21H32ClN3O3/c1-16-13-24(14-17-12-18(22)4-5-19(17)28-16)7-6-20(26)23-15-21(2,3)25-8-10-27-11-9-25/h4-5,12,16H,6-11,13-15H2,1-3H3,(H,23,26)
• InChIKey: XXNYVUCYKOEYCN-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-[2-methyl-2-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-methyl-2-(4-morpholinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.082949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0246406
• LogD (pH = 7.4): 1.809256
• Log P: 2.2350914
• 摩尔折射率: 111.972 cm^3
• 极化性: 43.988464 Å^3
• 极化表面积: 54.04 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: 3.95
• LOG S: -2.16
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6