N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 840706
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(nc(cs1)CNC(=O)C1Cc2c(OC1)cccc2)N1CCOCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C18H21N3O3S/c22-17(14-9-13-3-1-2-4-16(13)24-11-14)19-10-15-12-25-18(20-15)21-5-7-23-8-6-21/h1-4,12,14H,5-11H2,(H,19,22)
• InChIKey: NKXPKIAEFPIGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.721846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1335912
• LogD (pH = 7.4): 2.1339436
• Log P: 2.1339483
• 摩尔折射率: 95.5118 cm^3
• 极化性: 36.56415 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.36
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4