4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 480623
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ncsc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1cscn1)C
• InChI: InChI=1S/C19H24FN3OS/c1-14(2)18-11-22(10-17-12-25-13-21-17)8-7-19(24)23(18)9-15-3-5-16(20)6-4-15/h3-6,12-14,18H,7-11H2,1-2H3
• InChIKey: NGTYGQNXVVETGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8297278
• LogD (pH = 7.4): 2.9385552
• Log P: 3.0100331
• 摩尔折射率: 97.9609 cm^3
• 极化性: 37.783546 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5