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

• ChemBase编号: 336570
• 分子式: C23H34ClN3O3
• 平均质量: 435.98736
• 单一同位素质量: 435.22886964
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC1(N3CCOCC3)CCCC1)C)ccc(c2)Cl
• Canonical SMILES: O=C(NCC1(CCCC1)N1CCOCC1)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C23H34ClN3O3/c1-18-15-26(16-19-14-20(24)4-5-21(19)30-18)9-6-22(28)25-17-23(7-2-3-8-23)27-10-12-29-13-11-27/h4-5,14,18H,2-3,6-13,15-17H2,1H3,(H,25,28)
• InChIKey: RIHLYNIGOXVKLM-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-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.098389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8722734
• LogD (pH = 7.4): 2.2583637
• Log P: 2.8164103
• 摩尔折射率: 119.2178 cm^3
• 极化性: 46.94153 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: 4.61
• LOG S: -2.86
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6