N-(1,4-oxazepan-6-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 790350
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCC1CNCCOC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC1CNCCOC1
• InChI: InChI=1S/C15H26N6O2/c16-12-1-3-13(4-2-12)21-9-14(19-20-21)15(22)18-8-11-7-17-5-6-23-10-11/h9,11-13,17H,1-8,10,16H2,(H,18,22)/t11?,12-,13+
• InChIKey: QHXZCBBOGOELIX-YHWZYXNKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(1,4-oxazepan-6-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.745888
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.954252
• LogD (pH = 7.4): -5.6305366
• Log P: -0.9302854
• 摩尔折射率: 97.619 cm^3
• 极化性: 33.45322 Å^3
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.0
• LOG S: -1.15
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 4