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

• ChemBase编号: 649252
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C)C(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(N1CCOc2c(C1)cc(cc2)CN(CCc1ccccn1)C)C
• InChI: InChI=1S/C29H37N3O2/c1-23(7-8-24-9-12-28(33-3)13-10-24)32-18-19-34-29-14-11-25(20-26(29)22-32)21-31(2)17-15-27-6-4-5-16-30-27/h4-6,9-14,16,20,23H,7-8,15,17-19,21-22H2,1-3H3
• InChIKey: AYIRUVKMTLGEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[4-(4-methoxyphenyl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: ({4-[4-(4-methoxyphenyl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: ({4-[3-(4-methoxyphenyl)-1-methylpropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.92655194
• LogD (pH = 7.4): 2.471659
• Log P: 5.068735
• 摩尔折射率: 139.1211 cm^3
• 极化性: 54.274353 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.03
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9