8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 659397
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc2c(OCCO2)cc1)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)OCCO3)sc(n2)N1CCCC1
• InChI: InChI=1S/C19H21N3O3S/c23-17-10-13(12-3-4-15-16(9-12)25-8-7-24-15)18-14(11-20-17)21-19(26-18)22-5-1-2-6-22/h3-4,9,13H,1-2,5-8,10-11H2,(H,20,23)
• InChIKey: LZHFTCIEGCBZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.593937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.228086
• LogD (pH = 7.4): 2.228272
• Log P: 2.2282746
• 摩尔折射率: 98.8313 cm^3
• 极化性: 37.663597 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 2