6-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 599258
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(CN(C(=O)Cc2cc3NC(=O)COc3cc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C22H31N3O3/c1-15(2)19-13-25(9-3-8-24(19)12-16-4-5-16)22(27)11-17-6-7-20-18(10-17)23-21(26)14-28-20/h6-7,10,15-16,19H,3-5,8-9,11-14H2,1-2H3,(H,23,26)
• InChIKey: YDEIXBDTCAOCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.599419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.396623
• LogD (pH = 7.4): -0.2453051
• Log P: 1.9106073
• 摩尔折射率: 110.0202 cm^3
• 极化性: 42.214314 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5