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

• ChemBase编号: 395996
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H29N5O3/c1-17-3-5-18(6-4-17)23(29)24-11-9-21-25-26-22-10-12-27(13-14-28(21)22)15-19-7-8-20(31-19)16-30-2/h3-8H,9-16H2,1-2H3,(H,24,29)
• InChIKey: VWSAAAAKZHJLDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6495513
• LogD (pH = 7.4): 1.0115256
• Log P: 1.4009389
• 摩尔折射率: 120.8292 cm^3
• 极化性: 44.82707 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 0.48
• LOG S: -4.72
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7