2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]acetamide

• ChemBase编号: 367068
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H28N4O3/c1-3-5-10-18-22-24(20(26)23(18)4-2)14-19(25)21-13-16-12-11-15-8-6-7-9-17(15)27-16/h6-9,16H,3-5,10-14H2,1-2H3,(H,21,25)/t16-/m1/s1
• InChIKey: YQVHIVAWLARJEZ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.188321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9169655
• LogD (pH = 7.4): 2.9169655
• Log P: 2.9169655
• 摩尔折射率: 102.473 cm^3
• 极化性: 39.551254 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8