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

• ChemBase编号: 526402
• 分子式: C27H40N6O2
• 平均质量: 480.6455
• 单一同位素质量: 480.32127455
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc3c(N(CCC3)CCC)cc1)CC2
• Canonical SMILES: CCCN1CCCc2c1ccc(c2)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCOCC1
• InChI: InChI=1S/C27H40N6O2/c1-2-12-32-13-3-4-23-19-21(5-6-24(23)32)20-31-14-8-26-30-29-25(33(26)16-15-31)7-11-28-27(34)22-9-17-35-18-10-22/h5-6,19,22H,2-4,7-18,20H2,1H3,(H,28,34)
• InChIKey: KXLPPKFWECMZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC传统名: N-(2-{7-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• 别名: N-(2-{7-[(1-propyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.471396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61415756
• LogD (pH = 7.4): 1.3848841
• Log P: 2.0701556
• 摩尔折射率: 141.6445 cm^3
• 极化性: 52.988796 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -5.07
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6