3-phenyl-1-[4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol

• ChemBase编号: 479066
• 分子式: C28H28N2O2
• 平均质量: 424.53412
• 单一同位素质量: 424.21507815
• SMILES: c12cc(ccc2OCCN(C1)Cc1cc2c(nccc2)cc1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)cccn2)CCc1ccccc1
• InChI: InChI=1S/C28H28N2O2/c31-27(12-9-21-5-2-1-3-6-21)24-10-13-28-25(18-24)20-30(15-16-32-28)19-22-8-11-26-23(17-22)7-4-14-29-26/h1-8,10-11,13-14,17-18,27,31H,9,12,15-16,19-20H2
• InChIKey: ZXGMTLVBKWPIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC传统名: 3-phenyl-1-[4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• 别名: 3-phenyl-1-[4-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.456008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2044377
• LogD (pH = 7.4): 4.857939
• Log P: 5.2176943
• 摩尔折射率: 128.0835 cm^3
• 极化性: 51.121685 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.71
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6