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

• ChemBase编号: 429892
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-25-19-9-4-8-17-14-24(10-5-11-26-21(17)19)15-18-13-22-20(23-18)12-16-6-2-3-7-16/h4,8-9,13,16H,2-3,5-7,10-12,14-15H2,1H3,(H,22,23)
• InChIKey: MROBDHBGEIJDPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2591095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7642983
• LogD (pH = 7.4): 3.0121236
• Log P: 3.1558096
• 摩尔折射率: 103.0857 cm^3
• 极化性: 40.174446 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.19
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5