N-(1,3-benzothiazol-2-ylmethyl)-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 427461
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1nc2c(s1)cccc2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(Cc2nc3c(s2)cccc3)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H29N3O4S/c1-29(17-23-28-21-12-5-6-13-22(21)35-23)24(31)15-27(18-8-7-11-20(14-18)34-2)16-25(32)30(26(27)33)19-9-3-4-10-19/h5-8,11-14,19H,3-4,9-10,15-17H2,1-2H3
• InChIKey: FYFYRXBBLZSCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3625908
• LogD (pH = 7.4): 3.3626409
• Log P: 3.3626416
• 摩尔折射率: 132.1173 cm^3
• 极化性: 52.707798 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.53
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6