1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 396617
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC=C)CC=C)CCC1)Cc1nccs1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1)CC=C
• InChI: InChI=1S/C24H26N4O3S/c1-3-11-26(12-4-2)22(29)17-7-6-13-27(15-17)19-9-5-8-18-21(19)24(31)28(23(18)30)16-20-25-10-14-32-20/h3-5,8-10,14,17H,1-2,6-7,11-13,15-16H2
• InChIKey: DVSVRCIOCKZYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8132746
• LogD (pH = 7.4): 2.8134997
• Log P: 2.8135026
• 摩尔折射率: 125.957 cm^3
• 极化性: 46.605606 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.11
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8