N-[(1-ethylpiperidin-3-yl)methyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylacetamide

• ChemBase编号: 353064
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(=O)N(CC2CN(CCC2)CC)C)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)CN1CC(C)Oc2c(C1)ccc(c2)OC)C
• InChI: InChI=1S/C22H35N3O3/c1-5-24-10-6-7-18(14-24)13-23(3)22(26)16-25-12-17(2)28-21-11-20(27-4)9-8-19(21)15-25/h8-9,11,17-18H,5-7,10,12-16H2,1-4H3
• InChIKey: HNLLIUUYIYZGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylacetamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
• 别名: N-[(1-ethyl-3-piperidinyl)methyl]-2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4283504
• LogD (pH = 7.4): 0.017973643
• Log P: 1.8485146
• 摩尔折射率: 112.596 cm^3
• 极化性: 43.94519 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 4.08
• LOG S: -1.09
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4