N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 421011
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2S/c23-19(17-11-20-18(25-17)12-22-7-3-4-8-22)21-10-14-9-15-5-1-2-6-16(15)24-13-14/h1-2,5-6,11,14H,3-4,7-10,12-13H2,(H,21,23)
• InChIKey: HOUHTLZWRHAEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4671335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98862314
• LogD (pH = 7.4): 1.9937458
• Log P: 2.0476148
• 摩尔折射率: 98.9083 cm^3
• 极化性: 37.877262 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5