N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylbenzamide

• ChemBase编号: 355724
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C30H33N5O2/c1-22-8-6-7-11-27(22)30(36)31-23(2)29-33-32-28-16-17-34(18-19-35(28)29)20-24-12-14-26(15-13-24)37-21-25-9-4-3-5-10-25/h3-15,23H,16-21H2,1-2H3,(H,31,36)
• InChIKey: SZHXOPXNTHGDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylbenzamide
• IUPAC传统名: N-[1-(7-{[4-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylbenzamide
• 别名: N-(1-{7-[4-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.265638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.012757
• LogD (pH = 7.4): 3.772474
• Log P: 4.4434676
• 摩尔折射率: 147.864 cm^3
• 极化性: 55.686356 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.63
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8