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

• ChemBase编号: 838417
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-7-9-16(10-8-15)18-13-19(24-23-18)22(26)25-11-4-12-28-21-17(14-25)5-3-6-20(21)27-2/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: TWGZOYNXUBRATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.064885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3394725
• LogD (pH = 7.4): 3.3385704
• Log P: 3.339486
• 摩尔折射率: 108.7355 cm^3
• 极化性: 42.107502 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: 2.47
• LOG S: -4.06
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3