2-amino-8-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 630978
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(OCCCn2cncc2)cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1OCCCn1cncc1)sc(n2)N
• InChI: InChI=1S/C19H21N5O2S/c20-19-23-15-11-22-17(25)10-14(18(15)27-19)13-4-1-2-5-16(13)26-9-3-7-24-8-6-21-12-24/h1-2,4-6,8,12,14H,3,7,9-11H2,(H2,20,23)(H,22,25)
• InChIKey: PFAFLKJZLKAFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-{2-[3-(imidazol-1-yl)propoxy]phenyl}-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-{2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.657814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6330321
• LogD (pH = 7.4): 1.1127588
• Log P: 1.1815901
• 摩尔折射率: 103.8738 cm^3
• 极化性: 39.235115 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.35
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6