N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 735565
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(nnc1)CCNC(=O)C1Cc2c(OCC1)cccc2)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O3/c1-24-11-9-22-13-20-21-17(22)6-8-19-18(23)15-7-10-25-16-5-3-2-4-14(16)12-15/h2-5,13,15H,6-12H2,1H3,(H,19,23)
• InChIKey: RINCALZCWRKFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.326712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5163541
• LogD (pH = 7.4): 0.51650757
• Log P: 0.51650953
• 摩尔折射率: 95.7418 cm^3
• 极化性: 36.062786 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.41
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7