N-(cyclopropylmethyl)-3-(1H-imidazol-2-yl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 639479
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N(C(=O)c1cc(c2ncc[nH]2)ccc1)(CC1CC1)CC1OCCC1
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C19H23N3O2/c23-19(16-4-1-3-15(11-16)18-20-8-9-21-18)22(12-14-6-7-14)13-17-5-2-10-24-17/h1,3-4,8-9,11,14,17H,2,5-7,10,12-13H2,(H,20,21)
• InChIKey: YAYBCWHDGQSCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-(1H-imidazol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-(1H-imidazol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-(cyclopropylmethyl)-3-(1H-imidazol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.624112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7123946
• LogD (pH = 7.4): 2.3482015
• Log P: 2.3767047
• 摩尔折射率: 103.1829 cm^3
• 极化性: 36.045673 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.67
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6