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

• ChemBase编号: 353067
• 分子式: C23H29N5O5
• 平均质量: 455.50686
• 单一同位素质量: 455.21686905
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C23H29N5O5/c1-30-18-5-4-16(21(31-2)22(18)32-3)14-27-10-7-20-26-25-19(28(20)12-11-27)6-9-24-23(29)17-8-13-33-15-17/h4-5,8,13,15H,6-7,9-12,14H2,1-3H3,(H,24,29)
• InChIKey: ZILZJACSGFMXHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037601
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0317003
• LogD (pH = 7.4): 0.47470456
• Log P: 0.6987247
• 摩尔折射率: 123.8555 cm^3
• 极化性: 46.304485 Å^3
• 极化表面积: 103.88 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: 9
• 质子供体: 1
• Log P: -0.49
• LOG S: -3.46
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 6