2-(4-{[4-(9-methyl-9H-carbazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 660533
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1Cc3c(OCC1)ccc(c3)CN1CCN(CC1)CCO)cc2)C
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C30H34N4O3/c1-31-27-5-3-2-4-25(27)26-19-23(7-8-28(26)31)30(36)34-15-17-37-29-9-6-22(18-24(29)21-34)20-33-12-10-32(11-13-33)14-16-35/h2-9,18-19,35H,10-17,20-21H2,1H3
• InChIKey: DTFHMGDJEIKCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(9-methyl-9H-carbazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(9-methylcarbazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({4-[(9-methyl-9H-carbazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 4.43
• LOG S: -3.96
• 极化表面积: 61.18 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5800252
• LogD (pH = 7.4): 2.3502023
• Log P: 3.1062455
• 摩尔折射率: 147.2326 cm^3
• 极化性: 58.569344 Å^3
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 5