N-({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}methyl)oxolane-3-carboxamide

• ChemBase编号: 391380
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: n12c(nnc1CCN(CCC1=C(CCCC1(C)C)C)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C23H37N5O2/c1-17-5-4-9-23(2,3)19(17)6-10-27-11-7-20-25-26-21(28(20)13-12-27)15-24-22(29)18-8-14-30-16-18/h18H,4-16H2,1-3H3,(H,24,29)
• InChIKey: BYXZNNZHSLCPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({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}methyl)oxolane-3-carboxamide
• IUPAC传统名: N-({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}methyl)oxolane-3-carboxamide
• 别名: N-({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}methyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.193385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7679205
• LogD (pH = 7.4): -0.06097427
• Log P: 1.2539235
• 摩尔折射率: 120.5444 cm^3
• 极化性: 45.77891 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: 2.02
• LOG S: -3.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6