4-methoxy-N-[2-(7-{[3-(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: 512669
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C30H33N5O2/c1-22-6-3-4-9-27(22)25-8-5-7-23(20-25)21-34-17-15-29-33-32-28(35(29)19-18-34)14-16-31-30(36)24-10-12-26(37-2)13-11-24/h3-13,20H,14-19,21H2,1-2H3,(H,31,36)
• InChIKey: VAYWNEFDJCLQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-(7-{[3-(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: 4-methoxy-N-[2-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• 别名: 4-methoxy-N-(2-{7-[(2'-methyl-3-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: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5761904
• LogD (pH = 7.4): 3.3395796
• Log P: 4.0344687
• 摩尔折射率: 148.5931 cm^3
• 极化性: 57.058384 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: 3.32
• LOG S: -6.68
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7