N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 638150
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1c2c([nH]c1CCCNC(=O)C1N(Cc3c(C1)cccc3)C)ccc(c2)F
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H23FN4O/c1-26-13-15-6-3-2-5-14(15)11-19(26)21(27)23-10-4-7-20-24-17-9-8-16(22)12-18(17)25-20/h2-3,5-6,8-9,12,19H,4,7,10-11,13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: VKGYDMCEIWBCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.910515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9887796
• LogD (pH = 7.4): 2.6403558
• Log P: 2.8134778
• 摩尔折射率: 102.98 cm^3
• 极化性: 40.620113 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5