5-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 511443
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-12-15(19(24)21-13(2)20-12)10-17(23)22-8-5-9-26-18-14(11-22)6-4-7-16(18)25-3/h4,6-7H,5,8-11H2,1-3H3,(H,20,21,24)
• InChIKey: JFLZHCQOCBPUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15075915
• LogD (pH = 7.4): 0.14502853
• Log P: 0.15084104
• 摩尔折射率: 97.8433 cm^3
• 极化性: 37.09377 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.24
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3