N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 694846
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1NC(=O)NC(=O)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H20N4O3/c1-11-10-12-4-2-3-5-14(12)21(11)9-8-18-16(23)13-6-7-15(22)20-17(24)19-13/h2-5,10,13H,6-9H2,1H3,(H,18,23)(H2,19,20,22,24)
• InChIKey: YVXJNEDJVXLLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.613466
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.50584644
• LogD (pH = 7.4): 0.5058205
• Log P: 0.5058468
• 摩尔折射率: 88.2712 cm^3
• 极化性: 34.925266 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.52
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 4