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

• ChemBase编号: 754955
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C17H21N3O5/c1-24-13-5-2-4-12-10-19(8-3-9-25-16(12)13)15(22)11-20-14(21)6-7-18-17(20)23/h2,4-5H,3,6-11H2,1H3,(H,18,23)
• InChIKey: YDHXDIIEGPGBNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57357347
• LogD (pH = 7.4): -0.57357436
• Log P: -0.57357347
• 摩尔折射率: 88.7778 cm^3
• 极化性: 34.203537 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: -0.62
• LOG S: -2.51
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3