N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

• ChemBase编号: 390439
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCC
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C18H20ClN3O2S/c1-3-4-16(23)21-10-13-8-12-7-11(9-14(19)17(12)24-13)15-5-6-20-18(22-15)25-2/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,21,23)
• InChIKey: FZOYHFSXLISGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.395479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.102438
• LogD (pH = 7.4): 4.102806
• Log P: 4.1028104
• 摩尔折射率: 101.0607 cm^3
• 极化性: 40.33324 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.98
• LOG S: -6.02
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3