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

• ChemBase编号: 457218
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O5/c1-25-14-5-2-4-13-12-21(8-3-11-26-17(13)14)16(23)7-10-20-9-6-15(22)19-18(20)24/h2,4-6,9H,3,7-8,10-12H2,1H3,(H,19,22,24)
• InChIKey: APXBWBXQWBGDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Log P: 0.021356009
• 摩尔折射率: 93.701 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: 4
• 里宾斯基五规则: true
• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.021332448
• LogD (pH = 7.4): 0.019494696

Provided by Chembridge

• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1