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

• ChemBase编号: 326756
• 分子式: C28H28N2O2
• 平均质量: 424.53412
• 单一同位素质量: 424.21507815
• SMILES: c12cc(ccc2OCCN(C1)Cc1c2c(nccc2)ccc1)C(CCc1ccccc1)O
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccc2c1cccn2)CCc1ccccc1
• InChI: InChI=1S/C28H28N2O2/c31-27(13-11-21-6-2-1-3-7-21)22-12-14-28-24(18-22)20-30(16-17-32-28)19-23-8-4-10-26-25(23)9-5-15-29-26/h1-10,12,14-15,18,27,31H,11,13,16-17,19-20H2
• InChIKey: SCLDEILMKHGKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC传统名: 3-phenyl-1-[4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• 别名: 3-phenyl-1-[4-(5-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): 2.9206576
• LogD (pH = 7.4): 4.65671
• Log P: 5.2176943
• 摩尔折射率: 128.0835 cm^3
• 极化性: 51.12244 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: -5.45
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6