{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine

• ChemBase编号: 450971
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1c(cc2c(c1)OCCO2)OC)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H23N3O3/c1-21(11-15-13-4-3-5-14(13)19-20-15)10-12-8-17-18(9-16(12)22-2)24-7-6-23-17/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: BSDBYSWXDAOWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine
• 别名: 1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3772521
• LogD (pH = 7.4): 2.1257014
• Log P: 2.152012
• 摩尔折射率: 92.7118 cm^3
• 极化性: 35.24572 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.8
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5