N,N-diethyl-1-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 375064
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(C(=O)N2CC(CC2)N(CC)CC)no1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)CC
• InChI: InChI=1S/C21H27N5O2/c1-4-24(5-2)16-10-11-25(13-16)21(27)19-12-17(28-23-19)14-26-15(3)22-18-8-6-7-9-20(18)26/h6-9,12,16H,4-5,10-11,13-14H2,1-3H3
• InChIKey: APNJZDMOWDRONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-3-isoxazolyl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0143645
• LogD (pH = 7.4): 0.0029660878
• Log P: 1.9795694
• 摩尔折射率: 108.8207 cm^3
• 极化性: 42.113663 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.88
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3