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

• ChemBase编号: 714209
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(CN(C(=O)Cc2nc(sc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C18H27N3O2S/c1-12(2)16-10-20(18(23)8-15-11-24-13(3)19-15)7-6-17(22)21(16)9-14-4-5-14/h11-12,14,16H,4-10H2,1-3H3
• InChIKey: BKAFEEMEGJHIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 1.6862817
• LogD (pH = 7.4): 1.6876224
• Log P: 1.6876396
• 摩尔折射率: 94.0453 cm^3
• 极化性: 36.63178 Å^3
• 极化表面积: 53.51 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: 1.89
• LOG S: -3.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5