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

• ChemBase编号: 433419
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)cc(n[nH]1)c1cscc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C19H19N3O3S/c1-24-17-5-2-4-13-11-22(7-3-8-25-18(13)17)19(23)16-10-15(20-21-16)14-6-9-26-12-14/h2,4-6,9-10,12H,3,7-8,11H2,1H3,(H,20,21)
• InChIKey: JCBOIRJIBOJFMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.236411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.606416
• LogD (pH = 7.4): 2.600377
• Log P: 2.6065063
• 摩尔折射率: 100.8001 cm^3
• 极化性: 39.014324 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3