methyl 3-(7-chloro-2-{[(1-methylcyclopropyl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate

• ChemBase编号: 563660
• 分子式: C22H22ClNO4
• 平均质量: 399.86738
• 单一同位素质量: 399.12373587
• SMILES: C1(C(=O)NCC2Oc3c(cc(cc3Cl)c3cc(C(=O)OC)ccc3)C2)(CC1)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1(C)CC1
• InChI: InChI=1S/C22H22ClNO4/c1-22(6-7-22)21(26)24-12-17-10-16-9-15(11-18(23)19(16)28-17)13-4-3-5-14(8-13)20(25)27-2/h3-5,8-9,11,17H,6-7,10,12H2,1-2H3,(H,24,26)
• InChIKey: IGQNCKCYQNSROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-chloro-2-{[(1-methylcyclopropyl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• IUPAC传统名: methyl 3-(7-chloro-2-{[(1-methylcyclopropyl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• 别名: methyl 3-[7-chloro-2-({[(1-methylcyclopropyl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.580666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5276504
• LogD (pH = 7.4): 4.5276504
• Log P: 4.5276504
• 摩尔折射率: 106.7611 cm^3
• 极化性: 42.73102 Å^3
• 极化表面积: 64.63 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: 4.77
• LOG S: -6.47
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5