10-methoxy-5-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 768913
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C22H27N5O3/c1-15(2)21-23-8-10-26(21)14-17-12-18(25-24-17)22(28)27-9-5-11-30-20-16(13-27)6-4-7-19(20)29-3/h4,6-8,10,12,15H,5,9,11,13-14H2,1-3H3,(H,24,25)
• InChIKey: YOOWODBYNDCAMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.500719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4134227
• LogD (pH = 7.4): 2.2266176
• Log P: 2.3751051
• 摩尔折射率: 114.6643 cm^3
• 极化性: 43.03858 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.74
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3