1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 318929
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(C(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-17(2)14-18(11-13-23-17,15-6-4-3-5-7-15)10-12-21-16(22)19(20)8-9-19/h3-7H,8-14,20H2,1-2H3,(H,21,22)
• InChIKey: CZVJOLXLRMCLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-amino-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.712217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7027209
• LogD (pH = 7.4): 0.9556919
• Log P: 1.8823742
• 摩尔折射率: 91.5719 cm^3
• 极化性: 36.23886 Å^3
• 极化表面积: 64.35 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: 2
• Log P: 1.4
• LOG S: -2.7
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5