3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 539199
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: c1(nc2c(cn1)cccc2)N1CCN(C(=O)CCN2Cc3c(OC(C2)c2ccccc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc2c(n1)cccc2)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C30H31N5O2/c36-29(34-16-18-35(19-17-34)30-31-20-24-10-4-6-12-26(24)32-30)14-15-33-21-25-11-5-7-13-27(25)37-28(22-33)23-8-2-1-3-9-23/h1-13,20,28H,14-19,21-22H2
• InChIKey: ZWRLOAYSPJSYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 4-{3-oxo-3-[4-(2-quinazolinyl)-1-piperazinyl]propyl}-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6366127
• LogD (pH = 7.4): 3.3749473
• Log P: 4.5939345
• 摩尔折射率: 145.0144 cm^3
• 极化性: 56.766087 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5