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

• ChemBase编号: 502657
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H21N3O5/c1-19-13(10-15(22)20(2)18(19)24)17(23)21-8-5-9-26-16-12(11-21)6-4-7-14(16)25-3/h4,6-7,10H,5,8-9,11H2,1-3H3
• InChIKey: LDCSPAFQCYESBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15766224
• LogD (pH = 7.4): 0.15766253
• Log P: 0.15766253
• 摩尔折射率: 95.119 cm^3
• 极化性: 35.783535 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 1.32
• LOG S: -2.95
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2