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

• ChemBase编号: 480571
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)C)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H27N5O3/c1-13-4-5-15(26-13)12-22-8-6-16-20-21-18(23(16)10-9-22)14(2)19-17(24)7-11-25-3/h4-5,14H,6-12H2,1-3H3,(H,19,24)
• InChIKey: ZVBDTBRUOGUKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• IUPAC传统名: 3-methoxy-N-(1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 别名: 3-methoxy-N-(1-{7-[(5-methyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.60822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4132106
• LogD (pH = 7.4): -0.6902305
• Log P: -0.16823077
• 摩尔折射率: 99.7699 cm^3
• 极化性: 37.327065 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.49
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6