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

• ChemBase编号: 741319
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-23-16-5-2-4-13-11-21(8-3-9-24-17(13)16)18(22)15-10-14(19-20-15)12-6-7-12/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,19,20)
• InChIKey: UUKJDZXREVATMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7040383
• LogD (pH = 7.4): 1.7019479
• Log P: 1.7041551
• 摩尔折射率: 90.9208 cm^3
• 极化性: 34.13713 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: 2.48
• LOG S: -3.7
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3