N-(1,1-dioxo-1λ6-thiolan-3-yl)-6-methoxy-1-methyl-N-(prop-2-en-1-yl)-1H-indole-2-carboxamide

• ChemBase编号: 609143
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc2c(n1C)cc(cc2)OC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N2O4S/c1-4-8-20(14-7-9-25(22,23)12-14)18(21)17-10-13-5-6-15(24-3)11-16(13)19(17)2/h4-6,10-11,14H,1,7-9,12H2,2-3H3
• InChIKey: DGMBPTKRIWUOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-methoxy-1-methyl-N-(prop-2-en-1-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-methoxy-1-methyl-N-(prop-2-en-1-yl)indole-2-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8673395
• LogD (pH = 7.4): 0.8673396
• Log P: 0.8673396
• 摩尔折射率: 96.9674 cm^3
• 极化性: 38.74399 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5