N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 396696
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1CN(Cc2[nH]nc(c2)C)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)CNC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H25N5O2/c1-12-8-14(21-20-12)11-23-7-6-13(10-23)9-19-18(24)17-15-4-2-3-5-16(15)25-22-17/h8,13H,2-7,9-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: RMLREXSTUDVKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.498053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0295461
• LogD (pH = 7.4): 0.68372697
• Log P: 1.178729
• 摩尔折射率: 96.9551 cm^3
• 极化性: 35.67876 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 0.83
• LOG S: -2.41
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5