methyl[(4-{[4-(propan-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl][2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 512792
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c12CN(Cc3ccc(OC(C)C)cc3)CCOc1ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)OC(C)C)CCc1ccccn1
• InChI: InChI=1S/C28H35N3O2/c1-22(2)33-27-10-7-23(8-11-27)20-31-16-17-32-28-12-9-24(18-25(28)21-31)19-30(3)15-13-26-6-4-5-14-29-26/h4-12,14,18,22H,13,15-17,19-21H2,1-3H3
• InChIKey: ZPGHDYIUQWVNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{[4-(propan-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl][2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: ({4-[(4-isopropoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[4-(4-isopropoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18149345
• LogD (pH = 7.4): 3.0052142
• Log P: 4.692313
• 摩尔折射率: 134.5137 cm^3
• 极化性: 52.50444 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.09
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8