5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 562904
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H19N3O5/c1-19-10-12(15(21)18-17(19)23)16(22)20-7-4-8-25-14-11(9-20)5-3-6-13(14)24-2/h3,5-6,10H,4,7-9H2,1-2H3,(H,18,21,23)
• InChIKey: LBQVHRPGBYPOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10654053
• LogD (pH = 7.4): -0.11764288
• Log P: -0.10639694
• 摩尔折射率: 88.9913 cm^3
• 极化性: 33.95457 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.8
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2