{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol

• ChemBase编号: 591233
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H29N3O3/c1-12(2)16-10-21(8-4-7-20(16)9-14-5-6-14)18(23)17-15(11-22)13(3)24-19-17/h12,14,16,22H,4-11H2,1-3H3
• InChIKey: APFUMJVCMVZAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol
• IUPAC传统名: {3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-5-methyl-1,2-oxazol-4-yl}methanol
• 别名: (3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-5-methylisoxazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.636716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8237303
• LogD (pH = 7.4): -0.3064646
• Log P: 1.4455724
• 摩尔折射率: 94.2373 cm^3
• 极化性: 35.567894 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.07
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5