N-[3-chloro-2-(propan-2-yloxy)phenyl]-4-(dimethylamino)azepane-1-carboxamide

• ChemBase编号: 537196
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: C(=O)(Nc1c(OC(C)C)c(Cl)ccc1)N1CCC(N(C)C)CCC1
• Canonical SMILES: CC(Oc1c(cccc1Cl)NC(=O)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C18H28ClN3O2/c1-13(2)24-17-15(19)8-5-9-16(17)20-18(23)22-11-6-7-14(10-12-22)21(3)4/h5,8-9,13-14H,6-7,10-12H2,1-4H3,(H,20,23)
• InChIKey: KBLRNSASRVCYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-2-(propan-2-yloxy)phenyl]-4-(dimethylamino)azepane-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-isopropoxyphenyl)-4-(dimethylamino)azepane-1-carboxamide
• 别名: N-(3-chloro-2-isopropoxyphenyl)-4-(dimethylamino)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.719998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3480656
• LogD (pH = 7.4): 0.723916
• Log P: 2.9900293
• 摩尔折射率: 99.9222 cm^3
• 极化性: 38.12558 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4