4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 832943
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-22-13-5-2-4-11-9-19(6-3-7-23-15(11)13)10-12-8-17-18-14(12)16(20)21/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,17,18)(H,20,21)
• InChIKey: WCNNCZPLSLMVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8050334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1649636
• LogD (pH = 7.4): -1.3731493
• Log P: -1.1638865
• 摩尔折射率: 85.6077 cm^3
• 极化性: 32.305115 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.33
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4