10-methoxy-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 349928
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H21N3O4/c1-13-7-8-17(27-13)15-11-16(22-21-15)20(24)23-9-4-10-26-19-14(12-23)5-3-6-18(19)25-2/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: BYMWPFYHLCBTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 8.661668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0855792
• LogD (pH = 7.4): 2.0633063
• Log P: 2.0858724
• 摩尔折射率: 101.2349 cm^3
• 极化性: 38.99746 Å^3
• 极化表面积: 80.59 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: 1.78
• LOG S: -3.4
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 3