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

• ChemBase编号: 405459
• 分子式: C22H30ClN5O4
• 平均质量: 463.9577
• 单一同位素质量: 463.19863215
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C22H30ClN5O4/c1-30-16-6-5-15(20(23)21(16)31-2)14-27-10-8-19-26-25-18(28(19)12-11-27)7-9-24-22(29)17-4-3-13-32-17/h5-6,17H,3-4,7-14H2,1-2H3,(H,24,29)
• InChIKey: ASRSEFAMCKLRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-{7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxolane-2-carboxamide
• 别名: N-{2-[7-(2-chloro-3,4-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.792388
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3132241
• LogD (pH = 7.4): 0.40412086
• Log P: 0.9096529
• 摩尔折射率: 122.7529 cm^3
• 极化性: 46.77388 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.71
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6