N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 817715
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)C1N(CC=C)CCC1
• Canonical SMILES: C=CCN1CCCC1C(=O)Nc1sc2c(c1C(=O)NC)CCCC2
• InChI: InChI=1S/C18H25N3O2S/c1-3-10-21-11-6-8-13(21)16(22)20-18-15(17(23)19-2)12-7-4-5-9-14(12)24-18/h3,13H,1,4-11H2,2H3,(H,19,23)(H,20,22)
• InChIKey: FDRCFYAYQJXQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: 1-allyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.135761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7070494
• LogD (pH = 7.4): 3.6591334
• Log P: 3.706906
• 摩尔折射率: 98.4601 cm^3
• 极化性: 36.65077 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5