4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 320286
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)F)C)N1CCC(N2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1F)N1CCC(CC1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H27FN4O/c1-16-13-20-17(2)26-24(27-22(20)14-21(16)25)28-9-7-19(8-10-28)29-11-12-30-23-6-4-3-5-18(23)15-29/h3-6,13-14,19H,7-12,15H2,1-2H3
• InChIKey: VMWZEXAPBQLSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[1-(7-fluoro-4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.66

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8017323
• LogD (pH = 7.4): 3.6121035
• Log P: 4.4214687
• 摩尔折射率: 117.5821 cm^3
• 极化性: 45.43215 Å^3
• 极化表面积: 41.49 Å^2