N-(2-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide

• ChemBase编号: 660447
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1sccc1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)/C=C/c1cccs1)NC(=O)C1COCC1)C
• InChI: InChI=1S/C22H29N5O3S/c1-15(2)20(23-22(29)16-8-12-30-14-16)21-25-24-18-7-9-26(10-11-27(18)21)19(28)6-5-17-4-3-13-31-17/h3-6,13,15-16,20H,7-12,14H2,1-2H3,(H,23,29)/b6-5+
• InChIKey: DTEGLCQQIUKUJK-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• 别名: N-(2-methyl-1-{7-[(2E)-3-(2-thienyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.6711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3035927
• LogD (pH = 7.4): 1.3036417
• Log P: 1.3036444
• 摩尔折射率: 121.0325 cm^3
• 极化性: 45.509712 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -4.64
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5