N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 670201
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H19N5O3/c1-21(11-16-18-13-6-2-3-7-15(13)25-16)17(23)14-10-22(20-19-14)9-12-5-4-8-24-12/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3
• InChIKey: OUMPCOQJOZOQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2669204
• LogD (pH = 7.4): 1.2669209
• Log P: 1.2669209
• 摩尔折射率: 100.6776 cm^3
• 极化性: 34.998016 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.27
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5