5-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 640166
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H21N3O5/c1-20-17(23)13(10-19-18(20)24)9-15(22)21-7-4-8-26-16-12(11-21)5-3-6-14(16)25-2/h3,5-6,10H,4,7-9,11H2,1-2H3,(H,19,24)
• InChIKey: BRGAXZDMRHPOGL-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]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.557968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17376643
• LogD (pH = 7.4): -0.17406097
• Log P: -0.17376265
• 摩尔折射率: 93.5405 cm^3
• 极化性: 35.78354 Å^3
• 极化表面积: 88.18 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: 1.61
• LOG S: -3.19
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 3