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

• ChemBase编号: 529912
• 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(c2c(C)cccc2)cc1)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C
• InChI: InChI=1S/C30H33N5O2/c1-21-7-4-5-10-27(21)24-13-11-23(12-14-24)20-34-16-15-28-32-33-29(35(28)18-17-34)22(2)31-30(36)25-8-6-9-26(19-25)37-3/h4-14,19,22H,15-18,20H2,1-3H3,(H,31,36)
• InChIKey: GAZAHHXATXKEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8842874
• LogD (pH = 7.4): 3.6502507
• Log P: 4.36622
• 摩尔折射率: 148.3876 cm^3
• 极化性: 57.05751 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: 3.88
• LOG S: -6.48
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6