N-(1-{7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide

• ChemBase编号: 487286
• 分子式: C25H41N5O2
• 平均质量: 443.62534
• 单一同位素质量: 443.32602558
• SMILES: c1(n2c(nn1)CCN(CCC1=C(CCCC1(C)C)C)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NC(c1nnc2n1CCN(CC2)CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C25H41N5O2/c1-18-6-5-11-25(3,4)21(18)7-12-29-13-8-22-27-28-23(30(22)15-14-29)19(2)26-24(31)20-9-16-32-17-10-20/h19-20H,5-17H2,1-4H3,(H,26,31)
• InChIKey: ZHRZWKHLMZVDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• 别名: N-(1-{7-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.000168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88344926
• LogD (pH = 7.4): 0.83408004
• Log P: 2.1113489
• 摩尔折射率: 129.7933 cm^3
• 极化性: 49.458954 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6