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

• ChemBase编号: 364439
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: C1(C(=O)NCC2Oc3c(cc(cc3Cl)c3cncnc3)C2)(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C18H18ClN3O2/c1-18(2-3-18)17(23)22-9-14-5-12-4-11(6-15(19)16(12)24-14)13-7-20-10-21-8-13/h4,6-8,10,14H,2-3,5,9H2,1H3,(H,22,23)
• InChIKey: HMAIQSGICFXELE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.357295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6006386
• LogD (pH = 7.4): 2.6006627
• Log P: 2.6006632
• 摩尔折射率: 91.4001 cm^3
• 极化性: 36.529922 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.45
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4