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

• ChemBase编号: 556493
• 分子式: C23H29N5O5
• 平均质量: 455.50686
• 单一同位素质量: 455.21686905
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1)OC
• InChI: InChI=1S/C23H29N5O5/c1-30-18-14-20(32-3)19(31-2)13-16(18)15-27-9-7-22-26-25-21(28(22)11-10-27)6-8-24-23(29)17-5-4-12-33-17/h4-5,12-14H,6-11,15H2,1-3H3,(H,24,29)
• InChIKey: MFNYURHYRKLVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0242
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0802894
• LogD (pH = 7.4): 0.40752846
• Log P: 0.61872584
• 摩尔折射率: 123.733 cm^3
• 极化性: 46.30552 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: -0.14
• LOG S: -3.81
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 6