3-[2-amino-4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-6-methylpyrimidin-5-yl]propanoic acid

• ChemBase编号: 638536
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(N)nc(c1CCC(=O)O)C
• InChI: InChI=1S/C19H24N4O4/c1-12-14(7-8-16(24)25)18(22-19(20)21-12)23-9-4-10-27-17-13(11-23)5-3-6-15(17)26-2/h3,5-6H,4,7-11H2,1-2H3,(H,24,25)(H2,20,21,22)
• InChIKey: NZVAZAZMGKCJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-6-methylpyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-6-methylpyrimidin-5-yl]propanoic acid
• 别名: 3-[2-amino-4-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-6-methylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7915823
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.045170993
• LogD (pH = 7.4): -0.1751829
• Log P: -0.052971642
• 摩尔折射率: 103.0463 cm^3
• 极化性: 38.08352 Å^3
• 极化表面积: 110.8 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: 6
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.95
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 5