2-methoxy-N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide

• ChemBase编号: 366071
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C25H33N5O2/c1-18(2)20-10-8-19(9-11-20)17-29-13-12-23-27-28-24(30(23)15-14-29)16-26-25(31)21-6-4-5-7-22(21)32-3/h4-8,20H,1,9-17H2,2-3H3,(H,26,31)/t20-/m1/s1
• InChIKey: BEKMOFRJZKYWPS-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• IUPAC传统名: 2-methoxy-N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• 别名: N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.993461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.065534204
• LogD (pH = 7.4): 1.6947312
• Log P: 2.3699543
• 摩尔折射率: 129.0974 cm^3
• 极化性: 48.2574 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.84
• LOG S: -5.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6