2-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine

• ChemBase编号: 596694
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: n1c(c2c(nc1CN1Cc3c(OCCC1)c(OC)ccc3)cccc2)NCc1oc(cc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(NCc2ccc(o2)C)c2c(n1)cccc2
• InChI: InChI=1S/C26H28N4O3/c1-18-11-12-20(33-18)15-27-26-21-8-3-4-9-22(21)28-24(29-26)17-30-13-6-14-32-25-19(16-30)7-5-10-23(25)31-2/h3-5,7-12H,6,13-17H2,1-2H3,(H,27,28,29)
• InChIKey: SUBRSIIERGYACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• 别名: 2-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-N-[(5-methyl-2-furyl)methyl]-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 17.037397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6343923
• LogD (pH = 7.4): 4.17338
• Log P: 4.1872215
• 摩尔折射率: 129.9498 cm^3
• 极化性: 50.04363 Å^3
• 极化表面积: 72.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.29
• 极化表面积: 72.65 Å^2
• 可自由旋转的化学键: 5