2-methoxyethyl N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)carbamate

• ChemBase编号: 501587
• 分子式: C14H25N5O3
• 平均质量: 311.38
• 单一同位素质量: 311.19573969
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)OCCOC)C(C)C
• Canonical SMILES: COCCOC(=O)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C14H25N5O3/c1-10(2)12(16-14(20)22-9-8-21-3)13-18-17-11-4-5-15-6-7-19(11)13/h10,12,15H,4-9H2,1-3H3,(H,16,20)
• InChIKey: YVJBQWQLDUCRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)carbamate
• IUPAC传统名: 2-methoxyethyl N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)carbamate
• 别名: 2-methoxyethyl [2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]carbamate

理论计算性质

JChem

• Acid pKa: 13.535077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.16765
• LogD (pH = 7.4): -1.6823661
• Log P: -0.13864015
• 摩尔折射率: 82.8319 cm^3
• 极化性: 31.66047 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -1.94
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7