4-methoxy-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]benzamide

• ChemBase编号: 674423
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)CN1CCn2c(CC1)nnc2CCNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H29N5O4/c1-30-16-20-8-7-19(32-20)15-27-12-10-22-26-25-21(28(22)14-13-27)9-11-24-23(29)17-3-5-18(31-2)6-4-17/h3-8H,9-16H2,1-2H3,(H,24,29)
• InChIKey: QDVSEAWFCOMIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-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]benzamide
• IUPAC传统名: 4-methoxy-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]benzamide
• 别名: 4-methoxy-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]benzamide

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.320644
• LogD (pH = 7.4): 0.34043294
• Log P: 0.72984624
• 摩尔折射率: 122.2512 cm^3
• 极化性: 45.600872 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.18
• LOG S: -4.01
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7