[4-({4-[methyl(phenyl)amino]phenyl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](pyridin-3-yl)methanol

• ChemBase编号: 652647
• 分子式: C29H29N3O2
• 平均质量: 451.55946
• 单一同位素质量: 451.22597718
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)N(c1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C29H29N3O2/c1-31(26-7-3-2-4-8-26)27-12-9-22(10-13-27)20-32-16-17-34-28-14-11-23(18-25(28)21-32)29(33)24-6-5-15-30-19-24/h2-15,18-19,29,33H,16-17,20-21H2,1H3
• InChIKey: DNAJDMVHJHSTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4-[methyl(phenyl)amino]phenyl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](pyridin-3-yl)methanol
• IUPAC传统名: [4-({4-[methyl(phenyl)amino]phenyl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl](pyridin-3-yl)methanol
• 别名: (4-{4-[methyl(phenyl)amino]benzyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.490644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7893307
• LogD (pH = 7.4): 4.449359
• Log P: 4.7727394
• 摩尔折射率: 136.0322 cm^3
• 极化性: 52.512424 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.79
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6